3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid

C18H19NO6S — CID 45436828

IUPAC3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H19NO6S/c1-25-14-7-3-12(4-8-14)16(11-17(20)21)19-18(22)13-5-9-15(10-6-13)26(2,23)24/h3-10,16H,11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyIRIHGAXXYGBARL-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.04
Rot. Bonds7

About 3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid

3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid (PubChem CID 45436828) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
PubChem CID45436828
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H19NO6S/c1-25-14-7-3-12(4-8-14)16(11-17(20)21)19-18(22)13-5-9-15(10-6-13)26(2,23)24/h3-10,16H,11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyIRIHGAXXYGBARL-UHFFFAOYSA-N
XLogP2.04
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
3-(4-chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 2947012
3-[(4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3455324
3-(4-methoxyphenyl)-3-[(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 45342248
3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid
CID 112509655
4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504
3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 4020032
3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoic acid
CID 3369154
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 5006095
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
3-[(3,5-dimethoxybenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432205

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid (CID 45436828) is 3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid?
The InChIKey is IRIHGAXXYGBARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-25-14-7-3-12(4-8-14)16(11-17(20)21)19-18(22)13-5-9-15(10-6-13)26(2,23)24/h3-10,16H,11H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid?
3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid has a molecular weight of 377.42 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 45436828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).