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

C14H20N2O3 — CID 65217917

IUPAC2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1cccc(C)c1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-3-5-11(13(17)18)9-15-14(19)16-12-7-4-6-10(2)8-12/h4,6-8,11H,3,5,9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyPXPPIFKCKODYLO-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.62
Rot. Bonds6

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

2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 65217917) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
PubChem CID65217917
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1cccc(C)c1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-3-5-11(13(17)18)9-15-14(19)16-12-7-4-6-10(2)8-12/h4,6-8,11H,3,5,9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyPXPPIFKCKODYLO-UHFFFAOYSA-N
XLogP2.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 107473750
2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65226761
2-[[(3-acetamidophenyl)carbamoylamino]methyl]butanoic acid
CID 65219158
2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid
CID 65218136
2-ethyl-N-(3-methylphenyl)pentanamide
CID 20659416
1-(3-methylphenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916197
1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea
CID 4524183
2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217961
2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid
CID 126814810
1-(2-hydroxy-4-methylpentyl)-3-(3-methylphenyl)urea
CID 110909846
1-(4-hydroxy-2-methylpentyl)-3-(3-methylphenyl)urea
CID 111444676
2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107473884

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid (CID 65217917) is 2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid is CCCC(CNC(=O)Nc1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is PXPPIFKCKODYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-5-11(13(17)18)9-15-14(19)16-12-7-4-6-10(2)8-12/h4,6-8,11H,3,5,9H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid?
2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 65217917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).