(2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid

C16H23NO4 — CID 61138039

IUPAC(2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
SMILESCCc1cccc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-4-12-6-5-7-13(9-12)21-10-15(18)17-14(16(19)20)8-11(2)3/h5-7,9,11,14H,4,8,10H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyNMCZCALZANBIKV-AWEZNQCLSA-N
MW293.36 g/mol
LogP2.24
Rot. Bonds8

About (2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid (PubChem CID 61138039) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
PubChem CID61138039
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
SMILESCCc1cccc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-4-12-6-5-7-13(9-12)21-10-15(18)17-14(16(19)20)8-11(2)3/h5-7,9,11,14H,4,8,10H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyNMCZCALZANBIKV-AWEZNQCLSA-N
XLogP2.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975786
2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43238757
(2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964462
2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 4733416
(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
CID 119361630
(2R)-4-methyl-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119363288
2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 4732780
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975873
2-(3-ethylphenoxy)-N'-methylacetohydrazide
CID 116820670
2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 43353303
2-(3-ethylphenoxy)-N-(1-hydroxypentan-3-yl)acetamide
CID 115767310
(2R)-2-[(3-ethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976235

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid (CID 61138039) is (2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid is CCc1cccc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is NMCZCALZANBIKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-12-6-5-7-13(9-12)21-10-15(18)17-14(16(19)20)8-11(2)3/h5-7,9,11,14H,4,8,10H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 61138039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).