3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid

C30H33N3O5 — CID 23995452

IUPAC3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3C(C)COCC3C)c(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C30H33N3O5/c1-19-9-11-22(12-10-19)25(16-28(34)35)31-30(37)24-13-14-27(33-20(2)17-38-18-21(33)3)26(15-24)32-29(36)23-7-5-4-6-8-23/h4-15,20-21,25H,16-18H2,1-3H3,(H,31,37)(H,32,36)(H,34,35)
InChIKeyWXUJPDJKDYGIQI-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.81
Rot. Bonds8

About 3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23995452) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is 3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID23995452
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Name3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3C(C)COCC3C)c(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C30H33N3O5/c1-19-9-11-22(12-10-19)25(16-28(34)35)31-30(37)24-13-14-27(33-20(2)17-38-18-21(33)3)26(15-24)32-29(36)23-7-5-4-6-8-23/h4-15,20-21,25H,16-18H2,1-3H3,(H,31,37)(H,32,36)(H,34,35)
InChIKeyWXUJPDJKDYGIQI-UHFFFAOYSA-N
XLogP4.81
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23792851
N-[[3-(aminomethyl)phenyl]methyl]-3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzamide
CID 23905336
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878428
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23991104
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23881237
3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23763349
3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23912976
3-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-[4-(2-phenylacetyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23741099
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23739271
3-[[3-(cyclohexanecarbonylamino)-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23993375
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098

Frequently Asked Questions

What is the IUPAC name of 3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid (CID 23995452) is 3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3C(C)COCC3C)c(NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of 3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is WXUJPDJKDYGIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-19-9-11-22(12-10-19)25(16-28(34)35)31-30(37)24-13-14-27(33-20(2)17-38-18-21(33)3)26(15-24)32-29(36)23-7-5-4-6-8-23/h4-15,20-21,25H,16-18H2,1-3H3,(H,31,37)(H,32,36)(H,34,35).
What are the key properties of 3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 515.61 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-benzamido-4-(3,5-dimethylmorpholin-4-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23995452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).