methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate

C23H34ClN3O8 — CID 101039744

About methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate (PubChem CID 101039744) has the molecular formula C23H34ClN3O8 and a molecular weight of 515.99 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate
• PubChem CID: 101039744
• Molecular Formula: C23H34ClN3O8
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.20
• IUPAC Name: methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate
• SMILES: COC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H34ClN3O8/c1-23(2,3)35-22(32)27-17(19(29)26-18(13-28)20(30)33-4)11-7-8-12-25-21(31)34-14-15-9-5-6-10-16(15)24/h5-6,9-10,17-18,28H,7-8,11-14H2,1-4H3,(H,25,31)(H,26,29)(H,27,32)/t17-,18-/m0/s1
• InChIKey: MNTQVBCSMQJVAQ-ROUUACIJSA-N
• XLogP: 2.28
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate (CID 101039744) is methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1Cl)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate?

The InChIKey is MNTQVBCSMQJVAQ-ROUUACIJSA-N. The full InChI is InChI=1S/C23H34ClN3O8/c1-23(2,3)35-22(32)27-17(19(29)26-18(13-28)20(30)33-4)11-7-8-12-25-21(31)34-14-15-9-5-6-10-16(15)24/h5-6,9-10,17-18,28H,7-8,11-14H2,1-4H3,(H,25,31)(H,26,29)(H,27,32)/t17-,18-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate?

methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate has a molecular weight of 515.99 g/mol, XLogP of 2.28, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 101039744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).