(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid

C24H22ClN3O8 — CID 66768392

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 66768392) has the molecular formula C24H22ClN3O8 and a molecular weight of 515.91 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid
• PubChem CID: 66768392
• Molecular Formula: C24H22ClN3O8
• Molecular Weight: 515.91 g/mol
• Exact Mass: 515.11
• IUPAC Name: (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid
• SMILES: COc1cc([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(Cc3ccccc3Cl)c2=O)cc2c1OCO2
• InChI: InChI=1S/C24H22ClN3O8/c1-34-18-8-14(9-19-22(18)36-12-35-19)16(10-20(30)31)26-24(33)27-21-17(29)6-7-28(23(21)32)11-13-4-2-3-5-15(13)25/h2-9,16,29H,10-12H2,1H3,(H,30,31)(H2,26,27,33)/t16-/m0/s1
• InChIKey: KAFPTYJJRUUWDY-INIZCTEOSA-N
• XLogP: 3.33
• TPSA: 148.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.91
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid?

The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid (CID 66768392) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid.

What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid?

The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid is COc1cc([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(Cc3ccccc3Cl)c2=O)cc2c1OCO2.

What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid?

The InChIKey is KAFPTYJJRUUWDY-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22ClN3O8/c1-34-18-8-14(9-19-22(18)36-12-35-19)16(10-20(30)31)26-24(33)27-21-17(29)6-7-28(23(21)32)11-13-4-2-3-5-15(13)25/h2-9,16,29H,10-12H2,1H3,(H,30,31)(H2,26,27,33)/t16-/m0/s1.

What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid?

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 515.91 g/mol, XLogP of 3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 66768392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).