3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid

C27H24ClN3O7 — CID 11168652

IUPAC3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
SMILESO=C(Nc1ccc(CC(NC(=O)C2OCOC2C(=O)Nc2ccccc2Cl)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C27H24ClN3O7/c28-19-8-4-5-9-20(19)30-25(33)22-23(38-15-37-22)26(34)31-21(27(35)36)14-16-10-12-18(13-11-16)29-24(32)17-6-2-1-3-7-17/h1-13,21-23H,14-15H2,(H,29,32)(H,30,33)(H,31,34)(H,35,36)
InChIKeyYYDGVDYPHSXZBU-UHFFFAOYSA-N
MW537.96 g/mol
LogP3.08
Rot. Bonds9

About 3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid

3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid (PubChem CID 11168652) has the molecular formula C27H24ClN3O7 and a molecular weight of 537.96 g/mol. Its IUPAC name is 3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
PubChem CID11168652
Molecular FormulaC27H24ClN3O7
Molecular Weight537.96 g/mol
Exact Mass537.13
IUPAC Name3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
SMILESO=C(Nc1ccc(CC(NC(=O)C2OCOC2C(=O)Nc2ccccc2Cl)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C27H24ClN3O7/c28-19-8-4-5-9-20(19)30-25(33)22-23(38-15-37-22)26(34)31-21(27(35)36)14-16-10-12-18(13-11-16)29-24(32)17-6-2-1-3-7-17/h1-13,21-23H,14-15H2,(H,29,32)(H,30,33)(H,31,34)(H,35,36)
InChIKeyYYDGVDYPHSXZBU-UHFFFAOYSA-N
XLogP3.08
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.96
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 87883767
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11295932
(2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 87883741
(2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 20711842
3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11444816
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11261395
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-[(4-hydroxycyclohexyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11284655
(2R)-2-[(2-benzamidobenzoyl)amino]-3-phenylpropanoic acid
CID 1366278
(2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 137460121
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11444263
2-benzamido-3-(2,6-dichlorophenyl)propanoic acid
CID 18186664

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid (CID 11168652) is 3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid is O=C(Nc1ccc(CC(NC(=O)C2OCOC2C(=O)Nc2ccccc2Cl)C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid?
The InChIKey is YYDGVDYPHSXZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O7/c28-19-8-4-5-9-20(19)30-25(33)22-23(38-15-37-22)26(34)31-21(27(35)36)14-16-10-12-18(13-11-16)29-24(32)17-6-2-1-3-7-17/h1-13,21-23H,14-15H2,(H,29,32)(H,30,33)(H,31,34)(H,35,36).
What are the key properties of 3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid?
3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid has a molecular weight of 537.96 g/mol, XLogP of 3.08, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11168652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).