methyl (2S)-2-[[(2R)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate

C29H36N2O7S — CID 132553653

About methyl (2S)-2-[[(2R)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2R)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate (PubChem CID 132553653) has the molecular formula C29H36N2O7S and a molecular weight of 556.68 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
• PubChem CID: 132553653
• Molecular Formula: C29H36N2O7S
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.22
• IUPAC Name: methyl (2S)-2-[[(2R)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@@H](NC(=O)[C@H](CSC(C(=O)c1ccccc1)C(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C29H36N2O7S/c1-18(2)22(27(35)37-6)31-26(34)21(30-28(36)38-29(3,4)5)17-39-25(23(32)19-13-9-7-10-14-19)24(33)20-15-11-8-12-16-20/h7-16,18,21-22,25H,17H2,1-6H3,(H,30,36)(H,31,34)/t21-,22-/m0/s1
• InChIKey: KDGBVFQECUIHKI-VXKWHMMOSA-N
• XLogP: 4.06
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(2R)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate (CID 132553653) is methyl (2S)-2-[[(2R)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(2R)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@H](CSC(C(=O)c1ccccc1)C(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2R)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate?

The InChIKey is KDGBVFQECUIHKI-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H36N2O7S/c1-18(2)22(27(35)37-6)31-26(34)21(30-28(36)38-29(3,4)5)17-39-25(23(32)19-13-9-7-10-14-19)24(33)20-15-11-8-12-16-20/h7-16,18,21-22,25H,17H2,1-6H3,(H,30,36)(H,31,34)/t21-,22-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(2R)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate has a molecular weight of 556.68 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R)-3-(1,3-dioxo-1,3-diphenylpropan-2-yl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 132553653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).