(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid

C16H23NO3 — CID 120615590

IUPAC(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(CC)cc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-5-6-14(16(19)20)17-15(18)11-13-9-7-12(4-2)8-10-13/h7-10,14H,3-6,11H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyOXBUFUILKDNWHV-AWEZNQCLSA-N
MW277.36 g/mol
LogP2.55
Rot. Bonds8

About (2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid

(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid (PubChem CID 120615590) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
PubChem CID120615590
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(CC)cc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-5-6-14(16(19)20)17-15(18)11-13-9-7-12(4-2)8-10-13/h7-10,14H,3-6,11H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyOXBUFUILKDNWHV-AWEZNQCLSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 107146910
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
CID 107143905
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]pentanoic acid
CID 107564044
(2R)-2-[[2-(4-acetamidophenyl)acetyl]amino]pentanoic acid
CID 107563002
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
(2S)-2-[(2-anilinoacetyl)amino]hexanoic acid
CID 70096044
(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid
CID 107144250
2-(4-ethylphenyl)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 99626723
(2S)-2-(3-oxobutanoylamino)hexanoic acid
CID 119089590
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid (CID 120615590) is (2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)Cc1ccc(CC)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid?
The InChIKey is OXBUFUILKDNWHV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-5-6-14(16(19)20)17-15(18)11-13-9-7-12(4-2)8-10-13/h7-10,14H,3-6,11H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid?
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 120615590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).