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910309-12-5 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(thiophen-3-yl)acetic acid

ChemBase ID: 38580
Molecular Formular: C11H15NO4S
Molecular Mass: 257.3061
Monoisotopic Mass: 257.07217897
SMILES and InChIs

SMILES:
c1scc(c1)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H](c1cscc1)C(=O)O
InChI:
InChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-8(9(13)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKey:
VJYLMXXKPBZDHN-QMMMGPOBSA-N

Cite this record

CBID:38580 http://www.chembase.cn/molecule-38580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(thiophen-3-yl)acetic acid
IUPAC Traditional name
(S)-[(tert-butoxycarbonyl)amino](thiophen-3-yl)acetic acid
Synonyms
(S)-2-[(tert-Butoxycarbonyl)amino]-2-(3-thienyl)acetic acid
Boc-(S)-3-thienylglycine
Boc-L-(3-thienyl)glycine
(S)-2-[(叔丁氧羰基)氨基]-2-(3-噻吩基)乙酸
Boc-(S)-3-噻吩基甘氨酸
CAS Number
910309-12-5
MDL Number
MFCD02682479
PubChem SID
161001887
PubChem CID
7023004

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7023004 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.182342  H Acceptors
H Donor LogD (pH = 5.5) 0.7260821 
LogD (pH = 7.4) -0.9839003  Log P 2.0614932 
Molar Refractivity 62.3401 cm3 Polarizability 24.402925 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D +111±5°, c = 1 in ethanol expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
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
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
≥97.5% (HPLC) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H15NO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 711888 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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