methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C30H34N2O8 — CID 155330927

About methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 155330927) has the molecular formula C30H34N2O8 and a molecular weight of 550.61 g/mol. Its IUPAC name is methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• PubChem CID: 155330927
• Molecular Formula: C30H34N2O8
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.23
• IUPAC Name: methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• SMILES: COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OC)c1ccc(-c2ccc(O)c3ccccc23)cc1
• InChI: InChI=1S/C30H34N2O8/c1-30(2,3)40-29(37)32-24(17-27(35)39-5)28(36)31-23(16-26(34)38-4)19-12-10-18(11-13-19)20-14-15-25(33)22-9-7-6-8-21(20)22/h6-15,23-24,33H,16-17H2,1-5H3,(H,31,36)(H,32,37)/t23-,24-/m0/s1
• InChIKey: QJJGBWIDSOBDBH-ZEQRLZLVSA-N
• XLogP: 4.39
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The IUPAC name of methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 155330927) is methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

What is the SMILES notation for methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The canonical SMILES for methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OC)c1ccc(-c2ccc(O)c3ccccc23)cc1.

What is the InChIKey of methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The InChIKey is QJJGBWIDSOBDBH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H34N2O8/c1-30(2,3)40-29(37)32-24(17-27(35)39-5)28(36)31-23(16-26(34)38-4)19-12-10-18(11-13-19)20-14-15-25(33)22-9-7-6-8-21(20)22/h6-15,23-24,33H,16-17H2,1-5H3,(H,31,36)(H,32,37)/t23-,24-/m0/s1.

What are the key properties of methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 550.61 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 155330927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).