(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid

C16H23NO3 — CID 107143935

IUPAC(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-4-5-14(16(19)20)17-15(18)11-10-13-8-6-12(2)7-9-13/h6-9,14H,3-5,10-11H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyVKECXZLIYDGLBB-AWEZNQCLSA-N
MW277.36 g/mol
LogP2.69
Rot. Bonds8

About (2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid

(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid (PubChem CID 107143935) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
PubChem CID107143935
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-4-5-14(16(19)20)17-15(18)11-10-13-8-6-12(2)7-9-13/h6-9,14H,3-5,10-11H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyVKECXZLIYDGLBB-AWEZNQCLSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-hydroxy-2-[3-(4-methylphenyl)propanoylamino]butanoic acid
CID 107823303
5-amino-2-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 43358715
(2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid
CID 107144182
(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid
CID 107144250
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 43357198
(2R)-2-[3-(4-fluorophenyl)propanoylamino]pentanoic acid
CID 93252359
(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 107821277
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
CID 107563743
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
CID 120615590

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid (CID 107143935) is (2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCc1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid?
The InChIKey is VKECXZLIYDGLBB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-4-5-14(16(19)20)17-15(18)11-10-13-8-6-12(2)7-9-13/h6-9,14H,3-5,10-11H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid?
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid is sourced from PubChem (CID 107143935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).