3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid

C16H23NO4 — CID 62827595

IUPAC3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid
SMILESCCN(C(=O)CCc1cccc(OC)c1)C(C)CC(=O)O
InChIInChI=1S/C16H23NO4/c1-4-17(12(2)10-16(19)20)15(18)9-8-13-6-5-7-14(11-13)21-3/h5-7,11-12H,4,8-10H2,1-3H3,(H,19,20)
InChIKeyKRQJUVUKKIHEME-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.34
Rot. Bonds8

About 3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid

3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid (PubChem CID 62827595) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid
PubChem CID62827595
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid
SMILESCCN(C(=O)CCc1cccc(OC)c1)C(C)CC(=O)O
InChIInChI=1S/C16H23NO4/c1-4-17(12(2)10-16(19)20)15(18)9-8-13-6-5-7-14(11-13)21-3/h5-7,11-12H,4,8-10H2,1-3H3,(H,19,20)
InChIKeyKRQJUVUKKIHEME-UHFFFAOYSA-N
XLogP2.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119189983
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
3-(3-methoxyphenyl)-N,N-dipropylpropanamide
CID 86913065
2-[(3-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]-N-propan-2-ylbutanamide
CID 132704807
N-butan-2-yl-3-(3-methoxyphenyl)propanamide
CID 60707029
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057
2-[cyclopropyl-[3-(3-methoxyphenyl)propanoyl]amino]acetic acid
CID 60826259
3-(3-aminophenyl)-N-ethyl-N-(1-methoxypropan-2-yl)propanamide
CID 55009959
propan-2-yl 3-(3-methoxyphenyl)propanoate
CID 14043098
(2S)-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549967
(2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100607334
N-cyclopropyl-N-(4-ethylcyclohexyl)-3-(3-methoxyphenyl)propanamide
CID 55593600

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid (CID 62827595) is 3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid is CCN(C(=O)CCc1cccc(OC)c1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid?
The InChIKey is KRQJUVUKKIHEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-17(12(2)10-16(19)20)15(18)9-8-13-6-5-7-14(11-13)21-3/h5-7,11-12H,4,8-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid?
3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid is sourced from PubChem (CID 62827595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).