(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid

C20H23NO4 — CID 7044731

IUPAC(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO4/c1-3-12-25-17-10-8-15(9-11-17)18(13-19(22)23)21-20(24)16-6-4-14(2)5-7-16/h4-11,18H,3,12-13H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKeyYYCDUTQPZQNVCW-SFHVURJKSA-N
MW341.41 g/mol
LogP3.73
Rot. Bonds8

About (3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid

(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid (PubChem CID 7044731) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
PubChem CID7044731
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO4/c1-3-12-25-17-10-8-15(9-11-17)18(13-19(22)23)21-20(24)16-6-4-14(2)5-7-16/h4-11,18H,3,12-13H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKeyYYCDUTQPZQNVCW-SFHVURJKSA-N
XLogP3.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
CID 7044624
3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4190293
ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7045180
3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid
CID 4182201
(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid
CID 717563
(3R)-3-[(3,4-dimethylbenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044672
(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7300620
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 3919338
3-[(3,5-dimethoxybenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432205
(3R)-3-[(2,4-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044725
[3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium
CID 68742952
ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate
CID 7310443

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid (CID 7044731) is (3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid is CCCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The InChIKey is YYCDUTQPZQNVCW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-12-25-17-10-8-15(9-11-17)18(13-19(22)23)21-20(24)16-6-4-14(2)5-7-16/h4-11,18H,3,12-13H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1.
What are the key properties of (3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid?
(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 7044731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).