2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid

C12H12ClN3O4 — CID 64917691

IUPAC2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)Nc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C12H12ClN3O4/c1-6(17)10(11(18)19)16-12(20)15-9-4-8(13)3-2-7(9)5-14/h2-4,6,10,17H,1H3,(H,18,19)(H2,15,16,20)
InChIKeyJCBLUZINRQPIBI-UHFFFAOYSA-N
MW297.70 g/mol
LogP1.17
Rot. Bonds4

About 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid

2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 64917691) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
PubChem CID64917691
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Name2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)Nc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C12H12ClN3O4/c1-6(17)10(11(18)19)16-12(20)15-9-4-8(13)3-2-7(9)5-14/h2-4,6,10,17H,1H3,(H,18,19)(H2,15,16,20)
InChIKeyJCBLUZINRQPIBI-UHFFFAOYSA-N
XLogP1.17
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64918726
2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107799767
2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 64918941
(2R)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107567136
(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966489
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 82016047
3-[(5-chloro-2-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166765
(2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide
CID 61156530
2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid
CID 65224623
2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 65224625
5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82013183
2-(5-chloro-2-cyanoanilino)-N-propan-2-ylpropanamide
CID 64917926

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid (CID 64917691) is 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)Nc1cc(Cl)ccc1C#N)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is JCBLUZINRQPIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c1-6(17)10(11(18)19)16-12(20)15-9-4-8(13)3-2-7(9)5-14/h2-4,6,10,17H,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid?
2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 297.70 g/mol, XLogP of 1.17, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 64917691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).