methyl (2R)-2-[3-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoate

C24H36N4O7S — CID 57342101

About methyl (2R)-2-[3-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoate

methyl (2R)-2-[3-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoate (PubChem CID 57342101) has the molecular formula C24H36N4O7S and a molecular weight of 524.64 g/mol. Its IUPAC name is methyl (2R)-2-[3-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[3-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoate
• PubChem CID: 57342101
• Molecular Formula: C24H36N4O7S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.23
• IUPAC Name: methyl (2R)-2-[3-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoate
• SMILES: COC(=O)[C@H](CS)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H36N4O7S/c1-24(2,3)35-23(33)26-13-11-19(29)27-17(14-16-8-6-5-7-9-16)21(31)25-12-10-20(30)28-18(15-36)22(32)34-4/h5-9,17-18,36H,10-15H2,1-4H3,(H,25,31)(H,26,33)(H,27,29)(H,28,30)/t17-,18-/m0/s1
• InChIKey: GIKAOVARRBXUKD-ROUUACIJSA-N
• XLogP: 0.72
• TPSA: 151.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoate?

The IUPAC name of methyl (2R)-2-[3-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoate (CID 57342101) is methyl (2R)-2-[3-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoate.

What is the SMILES notation for methyl (2R)-2-[3-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoate?

The canonical SMILES for methyl (2R)-2-[3-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoate is COC(=O)[C@H](CS)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R)-2-[3-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoate?

The InChIKey is GIKAOVARRBXUKD-ROUUACIJSA-N. The full InChI is InChI=1S/C24H36N4O7S/c1-24(2,3)35-23(33)26-13-11-19(29)27-17(14-16-8-6-5-7-9-16)21(31)25-12-10-20(30)28-18(15-36)22(32)34-4/h5-9,17-18,36H,10-15H2,1-4H3,(H,25,31)(H,26,33)(H,27,29)(H,28,30)/t17-,18-/m0/s1.

What are the key properties of methyl (2R)-2-[3-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoate?

methyl (2R)-2-[3-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoate has a molecular weight of 524.64 g/mol, XLogP of 0.72, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[3-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoate is sourced from PubChem (CID 57342101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).