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

C17H26N2O3 — CID 3939200

IUPAC2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCCCc1ccc(NC(=O)NC(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)
InChIKeyUGTCQNZJDLMHSO-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.65
Rot. Bonds8

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

2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 3939200) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID3939200
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCCCc1ccc(NC(=O)NC(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)
InChIKeyUGTCQNZJDLMHSO-UHFFFAOYSA-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

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Related Compounds

methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate
CID 2022302
(2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid
CID 61197691
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61184651
1-(4-butylphenyl)-3-pentan-3-ylurea
CID 17279678
(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112
2-[(4-butylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61197493
methyl (2R)-2-[(4-butylphenyl)carbamoylamino]propanoate
CID 7660335
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59151012
3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid
CID 4870797
4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 80537856

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid (CID 3939200) is 2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid is CCCCc1ccc(NC(=O)NC(C(=O)O)C(C)CC)cc1.
What is the InChIKey of 2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is UGTCQNZJDLMHSO-UHFFFAOYSA-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).
What are the key properties of 2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid?
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 2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 3939200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).