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13433-02-8 molecular structure
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3-amino-3-[(1-carboxyethyl)carbamoyl]propanoic acid

ChemBase ID: 131017
Molecular Formular: C7H12N2O5
Molecular Mass: 204.18058
Monoisotopic Mass: 204.07462149
SMILES and InChIs

SMILES:
CC(C(=O)O)NC(=O)C(CC(=O)O)N
Canonical SMILES:
OC(=O)CC(C(=O)NC(C(=O)O)C)N
InChI:
InChI=1S/C7H12N2O5/c1-3(7(13)14)9-6(12)4(8)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)
InChIKey:
DVUFTQLHHHJEMK-UHFFFAOYSA-N

Cite this record

CBID:131017 http://www.chembase.cn/molecule-131017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-[(1-carboxyethyl)carbamoyl]propanoic acid
IUPAC Traditional name
3-amino-3-[(1-carboxyethyl)carbamoyl]propanoic acid
Synonyms
Asp-Ala
CAS Number
13433-02-8
MDL Number
MFCD00037231
PubChem SID
162225295
24890522
PubChem CID
4677380

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4677380 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0622766  H Acceptors
H Donor LogD (pH = 5.5) -5.7263203 
LogD (pH = 7.4) -7.3131485  Log P -4.3059607 
Molar Refractivity 43.8301 cm3 Polarizability 17.651577 Å3
Polar Surface Area 129.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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