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MFCD00239059 molecular structure
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(2S)-2-(2-chloroacetamido)butanedioic acid

ChemBase ID: 85087
Molecular Formular: C6H8ClNO5
Molecular Mass: 209.58442
Monoisotopic Mass: 209.00910004
SMILES and InChIs

SMILES:
N([C@@H](CC(=O)O)C(=O)O)C(=O)CCl
Canonical SMILES:
ClCC(=O)N[C@H](C(=O)O)CC(=O)O
InChI:
InChI=1S/C6H8ClNO5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1
InChIKey:
COXKWXFZCRVVQB-VKHMYHEASA-N

Cite this record

CBID:85087 http://www.chembase.cn/molecule-85087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(2-chloroacetamido)butanedioic acid
IUPAC Traditional name
(2S)-2-(2-chloroacetamido)butanedioic acid
Synonyms
2-[(2-chloroacetyl)amino]succinic acid
MDL Number
MFCD00239059
PubChem SID
162072203
PubChem CID
2795111

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR28040 external link Add to cart Please log in.
Data Source Data ID
PubChem 2795111 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2766626  H Acceptors
H Donor LogD (pH = 5.5) -3.5661452 
LogD (pH = 7.4) -6.513475  Log P -0.8643328 
Molar Refractivity 40.7297 cm3 Polarizability 16.299345 Å3
Polar Surface Area 103.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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