(3S)-3-[[1-[(2-chloro-6-propan-2-yloxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid

C28H32ClN3O7 — CID 66768187

About (3S)-3-[[1-[(2-chloro-6-propan-2-yloxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid

(3S)-3-[[1-[(2-chloro-6-propan-2-yloxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (PubChem CID 66768187) has the molecular formula C28H32ClN3O7 and a molecular weight of 558.03 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chloro-6-propan-2-yloxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[(2-chloro-6-propan-2-yloxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
• PubChem CID: 66768187
• Molecular Formula: C28H32ClN3O7
• Molecular Weight: 558.03 g/mol
• Exact Mass: 557.19
• IUPAC Name: (3S)-3-[[1-[(2-chloro-6-propan-2-yloxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
• SMILES: CCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c(C)cn(Cc3c(Cl)cccc3OC(C)C)c2=O)c1
• InChI: InChI=1S/C28H32ClN3O7/c1-5-38-19-9-6-8-18(12-19)22(13-24(33)34)30-28(37)31-25-26(35)17(4)14-32(27(25)36)15-20-21(29)10-7-11-23(20)39-16(2)3/h6-12,14,16,22,35H,5,13,15H2,1-4H3,(H,33,34)(H2,30,31,37)/t22-/m0/s1
• InChIKey: SUROBHCNYBPMGW-QFIPXVFZSA-N
• XLogP: 5.09
• TPSA: 139.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.03
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chloro-6-propan-2-yloxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?

The IUPAC name of (3S)-3-[[1-[(2-chloro-6-propan-2-yloxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (CID 66768187) is (3S)-3-[[1-[(2-chloro-6-propan-2-yloxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.

What is the SMILES notation for (3S)-3-[[1-[(2-chloro-6-propan-2-yloxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?

The canonical SMILES for (3S)-3-[[1-[(2-chloro-6-propan-2-yloxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is CCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c(C)cn(Cc3c(Cl)cccc3OC(C)C)c2=O)c1.

What is the InChIKey of (3S)-3-[[1-[(2-chloro-6-propan-2-yloxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?

The InChIKey is SUROBHCNYBPMGW-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32ClN3O7/c1-5-38-19-9-6-8-18(12-19)22(13-24(33)34)30-28(37)31-25-26(35)17(4)14-32(27(25)36)15-20-21(29)10-7-11-23(20)39-16(2)3/h6-12,14,16,22,35H,5,13,15H2,1-4H3,(H,33,34)(H2,30,31,37)/t22-/m0/s1.

What are the key properties of (3S)-3-[[1-[(2-chloro-6-propan-2-yloxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?

(3S)-3-[[1-[(2-chloro-6-propan-2-yloxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid has a molecular weight of 558.03 g/mol, XLogP of 5.09, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-[(2-chloro-6-propan-2-yloxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 66768187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).