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

C17H26N2O3 — CID 2018324

IUPAC(2S)-2-[(4-butylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCCCCc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C17H26N2O3/c1-4-5-6-13-7-9-14(10-8-13)18-17(22)19-15(16(20)21)11-12(2)3/h7-10,12,15H,4-6,11H2,1-3H3,(H,20,21)(H2,18,19,22)/t15-/m0/s1
InChIKeyWHKBUPRGAZEQFH-HNNXBMFYSA-N
MW306.41 g/mol
LogP3.65
Rot. Bonds8

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

(2S)-2-[(4-butylphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 2018324) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S)-2-[(4-butylphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-butylphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID2018324
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(2S)-2-[(4-butylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCCCCc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C17H26N2O3/c1-4-5-6-13-7-9-14(10-8-13)18-17(22)19-15(16(20)21)11-12(2)3/h7-10,12,15H,4-6,11H2,1-3H3,(H,20,21)(H2,18,19,22)/t15-/m0/s1
InChIKeyWHKBUPRGAZEQFH-HNNXBMFYSA-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

2-[4-(Dimethylcarbamoylamino)phenyl]propanoic acid
CID 139597591
(R)-2-[(S)-1-(3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-propionic acid
CID 10478364
(2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 939456
(S)-2-[3-(2,4-Dimethyl-phenyl)-ureido]-4-methyl-pentanoic acid
CID 945244
(R)-2-[3-(2-Fluoro-phenyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 946613
(2S)-3-phenyl-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoic acid
CID 2012635
(S)-2-[3-(4-Butyl-phenyl)-ureido]-propionic acid
CID 2033300
3-[Benzyl(4-toluidinocarbonyl)amino]propanoic acid
CID 2812715
1-p-Tolylcarbamoyl-piperidine-3-carboxylic acid
CID 3153620
(S)-2-[3-(2,4-Dimethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 16681779
(S)-2-[3-(4-Ethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 16682293
N-(phenylcarbamothioyl)valine
CID 3724093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-butylphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-butylphenyl)carbamoylamino]-4-methylpentanoic acid (CID 2018324) is (2S)-2-[(4-butylphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-butylphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-butylphenyl)carbamoylamino]-4-methylpentanoic acid is CCCCc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-butylphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is WHKBUPRGAZEQFH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-4-5-6-13-7-9-14(10-8-13)18-17(22)19-15(16(20)21)11-12(2)3/h7-10,12,15H,4-6,11H2,1-3H3,(H,20,21)(H2,18,19,22)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-butylphenyl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(4-butylphenyl)carbamoylamino]-4-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]-4-methylpentanoic acid is sourced from PubChem (CID 2018324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).