methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C18H34N2O7S — CID 102583996

About methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 102583996) has the molecular formula C18H34N2O7S and a molecular weight of 422.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
• PubChem CID: 102583996
• Molecular Formula: C18H34N2O7S
• Molecular Weight: 422.54 g/mol
• Exact Mass: 422.21
• IUPAC Name: methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
• SMILES: COC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](CSCCO)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H34N2O7S/c1-17(2,3)26-10-12(15(23)25-7)19-14(22)13(11-28-9-8-21)20-16(24)27-18(4,5)6/h12-13,21H,8-11H2,1-7H3,(H,19,22)(H,20,24)/t12-,13+/m0/s1
• InChIKey: ZPZPCVNSZNLELD-QWHCGFSZSA-N
• XLogP: 1.08
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.54
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 102583996) is methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](CSCCO)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The InChIKey is ZPZPCVNSZNLELD-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H34N2O7S/c1-17(2,3)26-10-12(15(23)25-7)19-14(22)13(11-28-9-8-21)20-16(24)27-18(4,5)6/h12-13,21H,8-11H2,1-7H3,(H,19,22)(H,20,24)/t12-,13+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 422.54 g/mol, XLogP of 1.08, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 102583996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).