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104839-00-1 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid; formaldehyde

ChemBase ID: 298246
Molecular Formular: C10H19NO5
Molecular Mass: 233.26156
Monoisotopic Mass: 233.12632271
SMILES and InChIs

SMILES:
CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C.C=O
Canonical SMILES:
CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C.C=O
InChI:
InChI=1S/C9H17NO4.CH2O/c1-5-6(7(11)12)10-8(13)14-9(2,3)4;1-2/h6H,5H2,1-4H3,(H,10,13)(H,11,12);1H2/t6-;/m0./s1
InChIKey:
JMVJZUJONZPTHX-RGMNGODLSA-N

Cite this record

CBID:298246 http://www.chembase.cn/molecule-298246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid; formaldehyde
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]butanoic acid; formaldehyde
Synonyms
(S)-2-(Boc-amino)-3-ethoxypropionic acid
N-tert-Butoxycarbonyl-O-ethyl-L-serine
N-Boc-O-ethyl-L-serine
N-Boc-O-乙基-L-丝氨酸
CAS Number
104839-00-1
MDL Number
MFCD06797558
PubChem SID
180683777
PubChem CID
73995426

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73995426 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0679903  H Acceptors
H Donor LogD (pH = 5.5) -0.008416043 
LogD (pH = 7.4) -1.6828755  Log P 1.4359084 
Molar Refractivity 49.8943 cm3 Polarizability 19.816086 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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