(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid

C24H37N3O8 — CID 138585730

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid (PubChem CID 138585730) has the molecular formula C24H37N3O8 and a molecular weight of 495.57 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid
• PubChem CID: 138585730
• Molecular Formula: C24H37N3O8
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.26
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1cccc(COC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1
• InChI: InChI=1S/C24H37N3O8/c1-23(2,3)34-21(31)26-17-11-9-10-16(14-17)15-33-20(30)25-13-8-7-12-18(19(28)29)27-22(32)35-24(4,5)6/h9-11,14,18H,7-8,12-13,15H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,28,29)/t18-/m0/s1
• InChIKey: VPDOCNGUSDZWIL-SFHVURJKSA-N
• XLogP: 4.41
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid (CID 138585730) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)Nc1cccc(COC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid?

The InChIKey is VPDOCNGUSDZWIL-SFHVURJKSA-N. The full InChI is InChI=1S/C24H37N3O8/c1-23(2,3)34-21(31)26-17-11-9-10-16(14-17)15-33-20(30)25-13-8-7-12-18(19(28)29)27-22(32)35-24(4,5)6/h9-11,14,18H,7-8,12-13,15H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,28,29)/t18-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid?

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid has a molecular weight of 495.57 g/mol, XLogP of 4.41, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 138585730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).