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

C14H16ClN3O3 — CID 64918941

IUPAC2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)Nc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-14(2,3)11(12(19)20)18-13(21)17-10-6-9(15)5-4-8(10)7-16/h4-6,11H,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyLSFXTGAYWDBTRM-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.83
Rot. Bonds3

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

2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 64918941) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID64918941
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)Nc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-14(2,3)11(12(19)20)18-13(21)17-10-6-9(15)5-4-8(10)7-16/h4-6,11H,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyLSFXTGAYWDBTRM-UHFFFAOYSA-N
XLogP2.83
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107799852
(2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64918726
(2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927534
2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64917691
(2R)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107567136
2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107628619
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
(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61143282
N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 64919411
N-(5-chloro-2-cyanophenyl)-2-methyl-2-phenylpropanamide
CID 60628690

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 64918941) is 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)Nc1cc(Cl)ccc1C#N)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is LSFXTGAYWDBTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-14(2,3)11(12(19)20)18-13(21)17-10-6-9(15)5-4-8(10)7-16/h4-6,11H,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 309.75 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 64918941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).