2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid

C14H17N3O3 — CID 62301370

IUPAC2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)Nc1ccc(CC#N)cc1)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-2-3-12(13(18)19)17-14(20)16-11-6-4-10(5-7-11)8-9-15/h4-7,12H,2-3,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyOJCOFQDYFFPAKM-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.13
Rot. Bonds6

About 2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid

2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid (PubChem CID 62301370) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid
PubChem CID62301370
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)Nc1ccc(CC#N)cc1)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-2-3-12(13(18)19)17-14(20)16-11-6-4-10(5-7-11)8-9-15/h4-7,12H,2-3,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyOJCOFQDYFFPAKM-UHFFFAOYSA-N
XLogP2.13
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid
CID 107827481
(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
CID 62302036
(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide
CID 94187740
(2R)-2-[[4-(dimethylamino)phenyl]carbamoylamino]pentanoic acid
CID 107566268
1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea
CID 111431240
(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]pentanoic acid
CID 107564044
(2R)-2-[[2-(4-acetamidophenyl)acetyl]amino]pentanoic acid
CID 107563002
2-[(4-propoxyphenyl)carbamoylamino]pentanoic acid
CID 62328876
2-[[4-(difluoromethoxy)phenyl]carbamoylamino]pentanoic acid
CID 61194078
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107566984

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of 2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid (CID 62301370) is 2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid is CCCC(NC(=O)Nc1ccc(CC#N)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid?
The InChIKey is OJCOFQDYFFPAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-3-12(13(18)19)17-14(20)16-11-6-4-10(5-7-11)8-9-15/h4-7,12H,2-3,8H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid?
2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid has a molecular weight of 275.31 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 62301370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).