3-[(4-carbamoylanilino)methyl]pentanoic acid

C13H18N2O3 — CID 81065263

IUPAC3-[(4-carbamoylanilino)methyl]pentanoic acid
SMILESCCC(CNc1ccc(C(N)=O)cc1)CC(=O)O
InChIInChI=1S/C13H18N2O3/c1-2-9(7-12(16)17)8-15-11-5-3-10(4-6-11)13(14)18/h3-6,9,15H,2,7-8H2,1H3,(H2,14,18)(H,16,17)
InChIKeyCRJYTTZGHWTEMB-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.70
Rot. Bonds7

About 3-[(4-carbamoylanilino)methyl]pentanoic acid

3-[(4-carbamoylanilino)methyl]pentanoic acid (PubChem CID 81065263) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[(4-carbamoylanilino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(4-carbamoylanilino)methyl]pentanoic acid
PubChem CID81065263
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[(4-carbamoylanilino)methyl]pentanoic acid
SMILESCCC(CNc1ccc(C(N)=O)cc1)CC(=O)O
InChIInChI=1S/C13H18N2O3/c1-2-9(7-12(16)17)8-15-11-5-3-10(4-6-11)13(14)18/h3-6,9,15H,2,7-8H2,1H3,(H2,14,18)(H,16,17)
InChIKeyCRJYTTZGHWTEMB-UHFFFAOYSA-N
XLogP1.70
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-ethylbutylamino)phenyl]urea
CID 43744912
4-(2-methylpentylamino)benzamide
CID 43201058
4-[(2-amino-3-hydroxybutyl)amino]benzamide
CID 64541293
3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81066678
3-[[(4-methylbenzoyl)amino]methyl]pentanoic acid
CID 81065864
4-(2-ethyldodecylamino)benzoic acid
CID 23457812
3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid
CID 81065273
3-[[(4-fluorobenzoyl)amino]methyl]pentanoic acid
CID 81066397
4-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzamide
CID 81412295
(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid
CID 66666559
3-[[(4-propan-2-ylbenzoyl)amino]methyl]pentanoic acid
CID 81065974
4-[[2-hydroxy-3-(2-methylpropoxy)propyl]amino]benzamide
CID 60897902

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamoylanilino)methyl]pentanoic acid?
The IUPAC name of 3-[(4-carbamoylanilino)methyl]pentanoic acid (CID 81065263) is 3-[(4-carbamoylanilino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(4-carbamoylanilino)methyl]pentanoic acid?
The canonical SMILES for 3-[(4-carbamoylanilino)methyl]pentanoic acid is CCC(CNc1ccc(C(N)=O)cc1)CC(=O)O.
What is the InChIKey of 3-[(4-carbamoylanilino)methyl]pentanoic acid?
The InChIKey is CRJYTTZGHWTEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-9(7-12(16)17)8-15-11-5-3-10(4-6-11)13(14)18/h3-6,9,15H,2,7-8H2,1H3,(H2,14,18)(H,16,17).
What are the key properties of 3-[(4-carbamoylanilino)methyl]pentanoic acid?
3-[(4-carbamoylanilino)methyl]pentanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamoylanilino)methyl]pentanoic acid is sourced from PubChem (CID 81065263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).