(2S)-2-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methylamino]-3-hydroxypropanoic acid

C31H39ClN4O8 — CID 163215233

About (2S)-2-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methylamino]-3-hydroxypropanoic acid (PubChem CID 163215233) has the molecular formula C31H39ClN4O8 and a molecular weight of 631.13 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 163215233
• Molecular Formula: C31H39ClN4O8
• Molecular Weight: 631.13 g/mol
• Exact Mass: 630.25
• IUPAC Name: (2S)-2-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methylamino]-3-hydroxypropanoic acid
• SMILES: COc1nc(OCc2cccc(-c3cccc(OCCCN4CCOCC4)c3C)c2Cl)nc(OC)c1CN[C@@H](CO)C(=O)O
• InChI: InChI=1S/C31H39ClN4O8/c1-20-22(8-5-10-26(20)43-14-6-11-36-12-15-42-16-13-36)23-9-4-7-21(27(23)32)19-44-31-34-28(40-2)24(29(35-31)41-3)17-33-25(18-37)30(38)39/h4-5,7-10,25,33,37H,6,11-19H2,1-3H3,(H,38,39)/t25-/m0/s1
• InChIKey: HIYXAVRIMQFMQK-VWLOTQADSA-N
• XLogP: 3.34
• TPSA: 144.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.13
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methylamino]-3-hydroxypropanoic acid (CID 163215233) is (2S)-2-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methylamino]-3-hydroxypropanoic acid is COc1nc(OCc2cccc(-c3cccc(OCCCN4CCOCC4)c3C)c2Cl)nc(OC)c1CN[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is HIYXAVRIMQFMQK-VWLOTQADSA-N. The full InChI is InChI=1S/C31H39ClN4O8/c1-20-22(8-5-10-26(20)43-14-6-11-36-12-15-42-16-13-36)23-9-4-7-21(27(23)32)19-44-31-34-28(40-2)24(29(35-31)41-3)17-33-25(18-37)30(38)39/h4-5,7-10,25,33,37H,6,11-19H2,1-3H3,(H,38,39)/t25-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methylamino]-3-hydroxypropanoic acid?

(2S)-2-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 631.13 g/mol, XLogP of 3.34, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-chloro-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]-4,6-dimethoxypyrimidin-5-yl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 163215233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).