(2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

C24H44N4O8 — CID 157408081

About (2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

(2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (PubChem CID 157408081) has the molecular formula C24H44N4O8 and a molecular weight of 516.64 g/mol. Its IUPAC name is (2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

Molecular Properties

• Compound Name: (2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
• PubChem CID: 157408081
• Molecular Formula: C24H44N4O8
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.32
• IUPAC Name: (2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
• SMILES: CC(CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C24H44N4O8/c1-15(16(17(29)30)26-19(31)34-22(2,3)4)13-11-12-14-25-18(27-20(32)35-23(5,6)7)28-21(33)36-24(8,9)10/h15-16H,11-14H2,1-10H3,(H,26,31)(H,29,30)(H2,25,27,28,32,33)/t15?,16-/m0/s1
• InChIKey: BNYMZYBMUKDRAQ-LYKKTTPLSA-N
• XLogP: 4.18
• TPSA: 164.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.18
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?

The IUPAC name of (2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (CID 157408081) is (2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

What is the SMILES notation for (2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?

The canonical SMILES for (2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is CC(CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?

The InChIKey is BNYMZYBMUKDRAQ-LYKKTTPLSA-N. The full InChI is InChI=1S/C24H44N4O8/c1-15(16(17(29)30)26-19(31)34-22(2,3)4)13-11-12-14-25-18(27-20(32)35-23(5,6)7)28-21(33)36-24(8,9)10/h15-16H,11-14H2,1-10H3,(H,26,31)(H,29,30)(H2,25,27,28,32,33)/t15?,16-/m0/s1.

What are the key properties of (2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?

(2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid has a molecular weight of 516.64 g/mol, XLogP of 4.18, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is sourced from PubChem (CID 157408081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).