(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid

C19H21NO4 — CID 7044624

IUPAC(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H21NO4/c1-2-12-24-16-10-8-14(9-11-16)17(13-18(21)22)20-19(23)15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3,(H,20,23)(H,21,22)/t17-/m0/s1
InChIKeyNXZJQZBAQFGBEK-KRWDZBQOSA-N
MW327.38 g/mol
LogP3.42
Rot. Bonds8

About (3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid

(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid (PubChem CID 7044624) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
PubChem CID7044624
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H21NO4/c1-2-12-24-16-10-8-14(9-11-16)17(13-18(21)22)20-19(23)15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3,(H,20,23)(H,21,22)/t17-/m0/s1
InChIKeyNXZJQZBAQFGBEK-KRWDZBQOSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044731
3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4190293
3-(4-propoxyphenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid
CID 4182201
ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate
CID 7310443
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
(3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7298219
(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid
CID 717563
(3R)-3-[(2,4-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044725
(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
4-heptoxy-N-(1-phenylpropyl)benzamide
CID 43911534

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid (CID 7044624) is (3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid is CCCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of (3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid?
The InChIKey is NXZJQZBAQFGBEK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-12-24-16-10-8-14(9-11-16)17(13-18(21)22)20-19(23)15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3,(H,20,23)(H,21,22)/t17-/m0/s1.
What are the key properties of (3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid?
(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 7044624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).