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142847-17-4 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}-3-carbamoylpropanoic acid

ChemBase ID: 85668
Molecular Formular: C9H16N2O5
Molecular Mass: 232.23374
Monoisotopic Mass: 232.10592162
SMILES and InChIs

SMILES:
N(C(CC(=O)N)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NC(C(=O)O)CC(=O)N
InChI:
InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)
InChIKey:
FYYSQDHBALBGHX-UHFFFAOYSA-N

Cite this record

CBID:85668 http://www.chembase.cn/molecule-85668.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-3-carbamoylpropanoic acid
IUPAC Traditional name
2-[(tert-butoxycarbonyl)amino]-3-carbamoylpropanoic acid
Synonyms
4-amino-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid
2-{[(tert-butoxy)carbonyl]amino}-3-carbamoylpropanoic acid
CAS Number
142847-17-4
MDL Number
MFCD00068248
PubChem SID
162072784
PubChem CID
290776

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 290776 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7800312  H Acceptors
H Donor LogD (pH = 5.5) -2.2568529 
LogD (pH = 7.4) -3.806808  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 Product Information Bioassay(PubChem)
Melting Point
169 - 171°C expand Show data source
Hydrophobicity(logP)
-0.056 expand Show data source
Purity
95% expand Show data source
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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