methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate

C27H34N2O5S — CID 175909129

About methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate

methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate (PubChem CID 175909129) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate.

Molecular Properties

• Compound Name: methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate
• PubChem CID: 175909129
• Molecular Formula: C27H34N2O5S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.22
• IUPAC Name: methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate
• SMILES: C.COC(=O)[C@H](CSC#Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H30N2O5S.CH4/c1-26(2,3)33-25(31)28-21(17-20-13-9-6-10-14-20)23(29)27-22(24(30)32-4)18-34-16-15-19-11-7-5-8-12-19;/h5-14,21-22H,17-18H2,1-4H3,(H,27,29)(H,28,31);1H4/t21-,22-;/m0./s1
• InChIKey: LYMQVSIUUBAOIF-VROPFNGYSA-N
• XLogP: 4.16
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate?

The IUPAC name of methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate (CID 175909129) is methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate.

What is the SMILES notation for methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate?

The canonical SMILES for methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate is C.COC(=O)[C@H](CSC#Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate?

The InChIKey is LYMQVSIUUBAOIF-VROPFNGYSA-N. The full InChI is InChI=1S/C26H30N2O5S.CH4/c1-26(2,3)33-25(31)28-21(17-20-13-9-6-10-14-20)23(29)27-22(24(30)32-4)18-34-16-15-19-11-7-5-8-12-19;/h5-14,21-22H,17-18H2,1-4H3,(H,27,29)(H,28,31);1H4/t21-,22-;/m0./s1.

What are the key properties of methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate?

methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate has a molecular weight of 498.65 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate is sourced from PubChem (CID 175909129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).