Home > Compound List > Compound details
40512-56-9 molecular structure
click picture or here to close

(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(thiophen-2-yl)acetic acid

ChemBase ID: 38559
Molecular Formular: C11H15NO4S
Molecular Mass: 257.3061
Monoisotopic Mass: 257.07217897
SMILES and InChIs

SMILES:
c1csc(c1)[C@H](C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](c1cccs1)C(=O)O
InChI:
InChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-8(9(13)14)7-5-4-6-17-7/h4-6,8H,1-3H3,(H,12,15)(H,13,14)/t8-/m1/s1
InChIKey:
CFAJOXPICRIMCA-MRVPVSSYSA-N

Cite this record

CBID:38559 http://www.chembase.cn/molecule-38559.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(thiophen-2-yl)acetic acid
IUPAC Traditional name
(S)-[(tert-butoxycarbonyl)amino](thiophen-2-yl)acetic acid
Synonyms
Boc-D-(2-thienyl)glycine
(S)-2-[(tert-Butoxycarbonyl)amino]-2-(2-thienyl)acetic acid
Boc-(S)-2-thienylglycine
(S)-2-[(叔丁氧羰基)氨基]-2-(2-噻吩基)乙酸
Boc-(S)-2-(2-噻吩基)-甘氨酸
CAS Number
40512-56-9
MDL Number
MFCD07371938
MFCD02682478
Beilstein Number
5872840
PubChem SID
161001866
PubChem CID
40787461

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 40787461 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1382318  H Acceptors
H Donor LogD (pH = 5.5) 0.8166242 
LogD (pH = 7.4) -0.8805857  Log P 2.1939325 
Molar Refractivity 62.1242 cm3 Polarizability 24.406477 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 -90±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
≥96.5% (HPLC) expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C11H15NO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 711853 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle