(2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid

C17H26N2O3 — CID 664730

IUPAC(2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCCCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)CC)cc1
InChIInChI=1S/C17H26N2O3/c1-4-6-7-13-8-10-14(11-9-13)18-17(22)19-15(16(20)21)12(3)5-2/h8-12,15H,4-7H2,1-3H3,(H,20,21)(H2,18,19,22)/t12?,15-/m0/s1
InChIKeyUGTCQNZJDLMHSO-CVRLYYSRSA-N
MW306.41 g/mol
LogP3.65
Rot. Bonds8

About (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid

(2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 664730) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID664730
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCCCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)CC)cc1
InChIInChI=1S/C17H26N2O3/c1-4-6-7-13-8-10-14(11-9-13)18-17(22)19-15(16(20)21)12(3)5-2/h8-12,15H,4-7H2,1-3H3,(H,20,21)(H2,18,19,22)/t12?,15-/m0/s1
InChIKeyUGTCQNZJDLMHSO-CVRLYYSRSA-N
XLogP3.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid (CID 664730) is (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid is CCCCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)CC)cc1.
What is the InChIKey of (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is UGTCQNZJDLMHSO-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-4-6-7-13-8-10-14(11-9-13)18-17(22)19-15(16(20)21)12(3)5-2/h8-12,15H,4-7H2,1-3H3,(H,20,21)(H2,18,19,22)/t12?,15-/m0/s1.
What are the key properties of (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid?
(2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 306.41 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 664730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).