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

C13H14ClN3O3 — CID 64918726

IUPAC(2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C13H14ClN3O3/c1-7(2)11(12(18)19)17-13(20)16-10-5-9(14)4-3-8(10)6-15/h3-5,7,11H,1-2H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyKMNUKBNJCDRPSP-NSHDSACASA-N
MW295.73 g/mol
LogP2.44
Rot. Bonds4

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

(2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 64918726) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID64918726
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name(2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C13H14ClN3O3/c1-7(2)11(12(18)19)17-13(20)16-10-5-9(14)4-3-8(10)6-15/h3-5,7,11H,1-2H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyKMNUKBNJCDRPSP-NSHDSACASA-N
XLogP2.44
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64917691
2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 64918941
(2R)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107567136
(2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009986
(2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide
CID 61156530
2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107799767
3-[(5-chloro-2-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166765
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
2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107792135

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid (CID 64918726) is (2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)Nc1cc(Cl)ccc1C#N)C(=O)O.
What is the InChIKey of (2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is KMNUKBNJCDRPSP-NSHDSACASA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-7(2)11(12(18)19)17-13(20)16-10-5-9(14)4-3-8(10)6-15/h3-5,7,11H,1-2H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 295.73 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 64918726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).