(2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid

C28H28ClNO9 — CID 155773364

About (2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid

(2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid (PubChem CID 155773364) has the molecular formula C28H28ClNO9 and a molecular weight of 558.99 g/mol. Its IUPAC name is (2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid
• PubChem CID: 155773364
• Molecular Formula: C28H28ClNO9
• Molecular Weight: 558.99 g/mol
• Exact Mass: 558.15
• IUPAC Name: (2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid
• SMILES: [2H]COC[C@H](NC(=O)C(=O)c1ccc(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)c1Cl)C(=O)O
• InChI: InChI=1S/C28H28ClNO9/c1-35-16-22(28(33)34)30-27(32)25(31)21-12-13-23(38-14-17-4-8-19(36-2)9-5-17)26(24(21)29)39-15-18-6-10-20(37-3)11-7-18/h4-13,22H,14-16H2,1-3H3,(H,30,32)(H,33,34)/t22-/m0/s1/i1D
• InChIKey: DEBORABGRUEEPJ-YWVAFJLOSA-N
• XLogP: 3.91
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.99
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid?

The IUPAC name of (2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid (CID 155773364) is (2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid is [2H]COC[C@H](NC(=O)C(=O)c1ccc(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)c1Cl)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid?

The InChIKey is DEBORABGRUEEPJ-YWVAFJLOSA-N. The full InChI is InChI=1S/C28H28ClNO9/c1-35-16-22(28(33)34)30-27(32)25(31)21-12-13-23(38-14-17-4-8-19(36-2)9-5-17)26(24(21)29)39-15-18-6-10-20(37-3)11-7-18/h4-13,22H,14-16H2,1-3H3,(H,30,32)(H,33,34)/t22-/m0/s1/i1D.

What are the key properties of (2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid?

(2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid has a molecular weight of 558.99 g/mol, XLogP of 3.91, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid is sourced from PubChem (CID 155773364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).