3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid

C28H35N3O6 — CID 23792851

IUPAC3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3C(C)COCC3C)c(NC(=O)C3CCCO3)c2)cc1
InChIInChI=1S/C28H35N3O6/c1-17-6-8-20(9-7-17)22(14-26(32)33)29-27(34)21-10-11-24(31-18(2)15-36-16-19(31)3)23(13-21)30-28(35)25-5-4-12-37-25/h6-11,13,18-19,22,25H,4-5,12,14-16H2,1-3H3,(H,29,34)(H,30,35)(H,32,33)
InChIKeyIVIOKCYXFURKDF-UHFFFAOYSA-N
MW509.60 g/mol
LogP3.67
Rot. Bonds8

About 3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23792851) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is 3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID23792851
Molecular FormulaC28H35N3O6
Molecular Weight509.60 g/mol
Exact Mass509.25
IUPAC Name3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3C(C)COCC3C)c(NC(=O)C3CCCO3)c2)cc1
InChIInChI=1S/C28H35N3O6/c1-17-6-8-20(9-7-17)22(14-26(32)33)29-27(34)21-10-11-24(31-18(2)15-36-16-19(31)3)23(13-21)30-28(35)25-5-4-12-37-25/h6-11,13,18-19,22,25H,4-5,12,14-16H2,1-3H3,(H,29,34)(H,30,35)(H,32,33)
InChIKeyIVIOKCYXFURKDF-UHFFFAOYSA-N
XLogP3.67
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid with MolForge

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Related Compounds

3-[[3-(cyclohexanecarbonylamino)-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23993375
(2S)-N-[4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7926588
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878428
3-[[4-(4-methoxycarbonyl-1,4-diazepan-1-yl)-3-(propylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23849619
3-[(3,5-dimethoxybenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432205
3-methyl-4-(oxolane-2-carbonylamino)benzoic acid
CID 16774236
3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878525
3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23763349
(3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid
CID 124704259
(2S)-N'-(4-methylbenzoyl)oxolane-2-carbohydrazide
CID 40870131
3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23961868
N-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 17171637

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid (CID 23792851) is 3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3C(C)COCC3C)c(NC(=O)C3CCCO3)c2)cc1.
What is the InChIKey of 3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is IVIOKCYXFURKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-17-6-8-20(9-7-17)22(14-26(32)33)29-27(34)21-10-11-24(31-18(2)15-36-16-19(31)3)23(13-21)30-28(35)25-5-4-12-37-25/h6-11,13,18-19,22,25H,4-5,12,14-16H2,1-3H3,(H,29,34)(H,30,35)(H,32,33).
What are the key properties of 3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?
3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 509.60 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,5-dimethylmorpholin-4-yl)-3-(oxolane-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23792851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).