2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid

C16H24N2O3 — CID 104686435

IUPAC2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid
SMILESCc1ccc(C(C)NC(=O)NCCCC(C)C(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-11-6-8-14(9-7-11)13(3)18-16(21)17-10-4-5-12(2)15(19)20/h6-9,12-13H,4-5,10H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyOXDAPEQDGLIXBL-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.86
Rot. Bonds7

About 2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid

2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid (PubChem CID 104686435) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid
PubChem CID104686435
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid
SMILESCc1ccc(C(C)NC(=O)NCCCC(C)C(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-11-6-8-14(9-7-11)13(3)18-16(21)17-10-4-5-12(2)15(19)20/h6-9,12-13H,4-5,10H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyOXDAPEQDGLIXBL-UHFFFAOYSA-N
XLogP2.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]pentanoic acid
CID 104686399
5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 104686420
(2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid
CID 107145758
2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid
CID 104686244
2-methyl-5-(propan-2-ylcarbamoylamino)pentanoic acid
CID 104682853
5-[1-(2-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 104686419
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
4-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid
CID 82014749
5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 107627773
2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698
2-methyl-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 104681984
4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
CID 122017520

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid (CID 104686435) is 2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid is Cc1ccc(C(C)NC(=O)NCCCC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is OXDAPEQDGLIXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11-6-8-14(9-7-11)13(3)18-16(21)17-10-4-5-12(2)15(19)20/h6-9,12-13H,4-5,10H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid?
2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 104686435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).