2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid

C14H17N3O3 — CID 107799883

IUPAC2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)Nc1cccc(C)c1C#N)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-3-5-12(13(18)19)17-14(20)16-11-7-4-6-9(2)10(11)8-15/h4,6-7,12H,3,5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeySLVDSCBYFGEKIO-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.24
Rot. Bonds5

About 2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid

2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid (PubChem CID 107799883) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid
PubChem CID107799883
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)Nc1cccc(C)c1C#N)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-3-5-12(13(18)19)17-14(20)16-11-7-4-6-9(2)10(11)8-15/h4,6-7,12H,3,5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeySLVDSCBYFGEKIO-UHFFFAOYSA-N
XLogP2.24
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyano-3-methylphenyl)-2-methylpentanamide
CID 113241611
3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid
CID 107799956
(2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid
CID 114254327
(2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid
CID 107799913
1-(2-cyano-3-methylphenyl)-3-ethylurea
CID 103710079
(2R)-2-[(2-cyano-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909928
(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
CID 107566056
2-[(2-cyano-3-methylphenyl)carbamoylamino]acetic acid
CID 107799973
(2R)-2-[(2-chlorophenyl)carbamoylamino]pentanoic acid
CID 107564789
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107799853
(2R)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107567136

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid (CID 107799883) is 2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid is CCCC(NC(=O)Nc1cccc(C)c1C#N)C(=O)O.
What is the InChIKey of 2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid?
The InChIKey is SLVDSCBYFGEKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-5-12(13(18)19)17-14(20)16-11-7-4-6-9(2)10(11)8-15/h4,6-7,12H,3,5H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid?
2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid has a molecular weight of 275.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107799883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).