2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid

C16H23NO4 — CID 43353303

IUPAC2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
SMILESCOc1cccc(CCC(=O)NC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-11(2)9-14(16(19)20)17-15(18)8-7-12-5-4-6-13(10-12)21-3/h4-6,10-11,14H,7-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyBVPJLPLXNNVJLG-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.24
Rot. Bonds8

About 2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid

2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid (PubChem CID 43353303) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
PubChem CID43353303
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
SMILESCOc1cccc(CCC(=O)NC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-11(2)9-14(16(19)20)17-15(18)8-7-12-5-4-6-13(10-12)21-3/h4-6,10-11,14H,7-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyBVPJLPLXNNVJLG-UHFFFAOYSA-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

N-butan-2-yl-3-(3-methoxyphenyl)propanamide
CID 60707029
(2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid
CID 119361787
(2R)-4-methyl-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119363288
2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119188562
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927074
(2R)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927075
(2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 61138039
(2R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975786
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855
4-[3-(3-methoxyphenyl)propanoylamino]-5-phenylpentanoic acid
CID 120546697
4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid
CID 119185222
(2S)-4-methoxy-2-[[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 63306930

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid (CID 43353303) is 2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid is COc1cccc(CCC(=O)NC(CC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid?
The InChIKey is BVPJLPLXNNVJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(2)9-14(16(19)20)17-15(18)8-7-12-5-4-6-13(10-12)21-3/h4-6,10-11,14H,7-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid?
2-[3-(3-methoxyphenyl)propanoylamino]-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 2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 43353303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).