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74244-17-0 molecular structure
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(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-carbamoylpropanoic acid

ChemBase ID: 152568
Molecular Formular: C9H16N2O5
Molecular Mass: 232.23374
Monoisotopic Mass: 232.10592162
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)N
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)N)CC(=O)O
InChI:
InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(10)14)4-6(12)13/h5H,4H2,1-3H3,(H2,10,14)(H,11,15)(H,12,13)/t5-/m0/s1
InChIKey:
VKCARTLEXJLJBZ-YFKPBYRVSA-N

Cite this record

CBID:152568 http://www.chembase.cn/molecule-152568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-carbamoylpropanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-3-carbamoylpropanoic acid
Synonyms
Boc-L-aspartic acid 1-amide
Boc-L-isoasparagine
Boc-Asp-NH2
Boc-L-天冬氨酸-1-酰胺
Boc-L-异天冬酰胺
CAS Number
74244-17-0
MDL Number
MFCD00076946
Beilstein Number
4686677
PubChem SID
24849022
162246713
PubChem CID
7018765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
15037 external link Add to cart Please log in.
Data Source Data ID
PubChem 7018765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2342715  H Acceptors
H Donor LogD (pH = 5.5) -1.8216745 
LogD (pH = 7.4) -3.5452163  Log P -0.53536844 
Molar Refractivity 53.2279 cm3 Polarizability 21.140646 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
150-154 °C expand Show data source
Optical Rotation
[α]20/D -29±2°, c = 1% in DMF expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C9H16N2O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15037 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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