(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid

C28H30ClN3O6 — CID 66768372

About (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid

(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (PubChem CID 66768372) has the molecular formula C28H30ClN3O6 and a molecular weight of 540.02 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
• PubChem CID: 66768372
• Molecular Formula: C28H30ClN3O6
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.18
• IUPAC Name: (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
• SMILES: CCOc1cccc(Cl)c1Cn1c2c(c(O)c(NC(=O)N[C@@H](CC(=O)O)c3ccc(C)cc3)c1=O)CCC2
• InChI: InChI=1S/C28H30ClN3O6/c1-3-38-23-9-5-7-20(29)19(23)15-32-22-8-4-6-18(22)26(35)25(27(32)36)31-28(37)30-21(14-24(33)34)17-12-10-16(2)11-13-17/h5,7,9-13,21,35H,3-4,6,8,14-15H2,1-2H3,(H,33,34)(H2,30,31,37)/t21-/m0/s1
• InChIKey: UUOIXGIQFJMATQ-NRFANRHFSA-N
• XLogP: 4.79
• TPSA: 129.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?

The IUPAC name of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (CID 66768372) is (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.

What is the SMILES notation for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?

The canonical SMILES for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is CCOc1cccc(Cl)c1Cn1c2c(c(O)c(NC(=O)N[C@@H](CC(=O)O)c3ccc(C)cc3)c1=O)CCC2.

What is the InChIKey of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?

The InChIKey is UUOIXGIQFJMATQ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30ClN3O6/c1-3-38-23-9-5-7-20(29)19(23)15-32-22-8-4-6-18(22)26(35)25(27(32)36)31-28(37)30-21(14-24(33)34)17-12-10-16(2)11-13-17/h5,7,9-13,21,35H,3-4,6,8,14-15H2,1-2H3,(H,33,34)(H2,30,31,37)/t21-/m0/s1.

What are the key properties of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?

(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 540.02 g/mol, XLogP of 4.79, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 66768372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).