3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid

C14H17N3O4 — CID 104849703

IUPAC3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)Nc1ccc(C#N)cc1OC
InChIInChI=1S/C14H17N3O4/c1-3-10(7-13(18)19)16-14(20)17-11-5-4-9(8-15)6-12(11)21-2/h4-6,10H,3,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyDLXIEFWIELOYBL-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.94
Rot. Bonds6

About 3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid

3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid (PubChem CID 104849703) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid
PubChem CID104849703
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)Nc1ccc(C#N)cc1OC
InChIInChI=1S/C14H17N3O4/c1-3-10(7-13(18)19)16-14(20)17-11-5-4-9(8-15)6-12(11)21-2/h4-6,10H,3,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyDLXIEFWIELOYBL-UHFFFAOYSA-N
XLogP1.94
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid
CID 104848810
(2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828943
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898981
1-butyl-3-(4-cyano-2-methoxyphenyl)urea
CID 104844634
N-(4-cyano-2-methoxyphenyl)-2-methylpentanamide
CID 104848955
2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide
CID 107905736
5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
CID 104833874
3-(4-cyano-2-methoxyphenyl)-1,1-diethylurea
CID 104844636
N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107035018
N-(4-cyano-2-methoxyphenyl)-2,2-dimethylbutanamide
CID 113460379
N-(4-cyano-2-methoxyphenyl)-2-phenylacetamide
CID 104848948

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid (CID 104849703) is 3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid is CCC(CC(=O)O)NC(=O)Nc1ccc(C#N)cc1OC.
What is the InChIKey of 3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid?
The InChIKey is DLXIEFWIELOYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-10(7-13(18)19)16-14(20)17-11-5-4-9(8-15)6-12(11)21-2/h4-6,10H,3,7H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid?
3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 104849703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).