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71989-16-7 molecular structure
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(2S)-3-carbamoyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 38416
Molecular Formular: C19H18N2O5
Molecular Mass: 354.35662
Monoisotopic Mass: 354.12157169
SMILES and InChIs

SMILES:
NC(=O)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
NC(=O)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C19H18N2O5/c20-17(22)9-16(18(23)24)21-19(25)26-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H2,20,22)(H,21,25)(H,23,24)/t16-/m0/s1
InChIKey:
YUGBZNJSGOBFOV-INIZCTEOSA-N

Cite this record

CBID:38416 http://www.chembase.cn/molecule-38416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-carbamoyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-carbamoyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
Nα-(9-Fluorenylmethoxycarbonyl)-L-asparagine
Fmoc-L-asparagine
Fmoc-Asn-OH
N-Alpha-Fmoc-L-asparagine
Fmoc-Asn-OH
Nα-(9-Fluorenylmethoxycarbonyl)-L-asparagine
N-α-FMOC-L-ASPARAGINE
N(alpha)-9-Fluorenylmethoxycarbonyl-L-asparagine
N(alpha)-Fmoc-L-asparagine
Nα-(9-芴甲氧羰基)-L-天冬酰胺
Fmoc-L-天冬酰胺
N(α)-Fmoc-L-天冬氨酸
CAS Number
71989-16-7
EC Number
276-252-2
MDL Number
MFCD00037132
Beilstein Number
4335103
PubChem SID
161001723
24871216
24865584
PubChem CID
2724774

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.629742  H Acceptors
H Donor LogD (pH = 5.5) -0.2700957 
LogD (pH = 7.4) -1.7358656  Log P 1.5965626 
Molar Refractivity 92.4347 cm3 Polarizability 37.05688 Å3
Polar Surface Area 118.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~190 °C (dec.) expand Show data source
190 °C (dec.)(lit.) expand Show data source
ca 188°C dec. expand Show data source
Optical Rotation
[α]20/D -13±1°, c = 1% in DMF expand Show data source
[α]20/D -13°, c = 1 in DMF expand Show data source
-12+/-1 (c=1 in DMF) expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96.0% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C19H18N2O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47617 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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