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1217736-81-6 molecular structure
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(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(furan-2-yl)propanoic acid

ChemBase ID: 812257
Molecular Formular: C12H17NO5
Molecular Mass: 255.26708
Monoisotopic Mass: 255.11067265
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1occc1)NC(=O)OC(C)(C)C)O
Canonical SMILES:
OC(=O)C[C@@H](c1ccco1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-8(7-10(14)15)9-5-4-6-17-9/h4-6,8H,7H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1
InChIKey:
NTIWANHPRXTWCF-QMMMGPOBSA-N

Cite this record

CBID:812257 http://www.chembase.cn/molecule-812257.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-(furan-2-yl)propanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-3-(furan-2-yl)propanoic acid
Synonyms
BOC-(S)-3-AMINO-3-(2-FURYL)-PROPIONIC ACID
CAS Number
1217736-81-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32096 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32096 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.465453  H Acceptors
H Donor LogD (pH = 5.5) 0.35459855 
LogD (pH = 7.4) -1.4105834  Log P 1.4261214 
Molar Refractivity 62.2495 cm3 Polarizability 24.456923 Å3
Polar Surface Area 88.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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