3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid

C29H32N4O8 — CID 22316508

IUPAC3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)C(O)CC(=O)Nc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1OC
InChIInChI=1S/C29H32N4O8/c1-17-6-4-5-7-21(17)33-29(39)31-20-11-9-19(10-12-20)30-26(35)16-23(34)28(38)32-22(15-27(36)37)18-8-13-24(40-2)25(14-18)41-3/h4-14,22-23,34H,15-16H2,1-3H3,(H,30,35)(H,32,38)(H,36,37)(H2,31,33,39)
InChIKeyWDNJCJSSTPBJRW-UHFFFAOYSA-N
MW564.60 g/mol
LogP3.68
Rot. Bonds12

About 3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid

3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 22316508) has the molecular formula C29H32N4O8 and a molecular weight of 564.60 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid
PubChem CID22316508
Molecular FormulaC29H32N4O8
Molecular Weight564.60 g/mol
Exact Mass564.22
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)C(O)CC(=O)Nc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1OC
InChIInChI=1S/C29H32N4O8/c1-17-6-4-5-7-21(17)33-29(39)31-20-11-9-19(10-12-20)30-26(35)16-23(34)28(38)32-22(15-27(36)37)18-8-13-24(40-2)25(14-18)41-3/h4-14,22-23,34H,15-16H2,1-3H3,(H,30,35)(H,32,38)(H,36,37)(H2,31,33,39)
InChIKeyWDNJCJSSTPBJRW-UHFFFAOYSA-N
XLogP3.68
TPSA175.32 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane
CID 162177214
(3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid
CID 58599270
3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid
CID 18404600
3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404502
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid
CID 159425177
3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404605
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 54561249
3-[[(1R)-2-carboxy-1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]ethyl]carbamoyl]pyridine-4-carboxylic acid
CID 54129637
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid
CID 18404567
4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 58599326
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011
3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid (CID 22316508) is 3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)C(O)CC(=O)Nc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is WDNJCJSSTPBJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O8/c1-17-6-4-5-7-21(17)33-29(39)31-20-11-9-19(10-12-20)30-26(35)16-23(34)28(38)32-22(15-27(36)37)18-8-13-24(40-2)25(14-18)41-3/h4-14,22-23,34H,15-16H2,1-3H3,(H,30,35)(H,32,38)(H,36,37)(H2,31,33,39).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 564.60 g/mol, XLogP of 3.68, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 22316508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).