(2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C31H34N4O8 — CID 156754578

About (2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 156754578) has the molecular formula C31H34N4O8 and a molecular weight of 590.63 g/mol. Its IUPAC name is (2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 156754578
• Molecular Formula: C31H34N4O8
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.24
• IUPAC Name: (2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cccc(N=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c1)C(=O)O
• InChI: InChI=1S/C31H34N4O8/c1-31(2,3)43-30(40)33-25(26(36)37)18-23-15-10-16-24(17-23)32-27(34-28(38)41-19-21-11-6-4-7-12-21)35-29(39)42-20-22-13-8-5-9-14-22/h4-17,25H,18-20H2,1-3H3,(H,33,40)(H,36,37)(H2,32,34,35,38,39)/t25-/m0/s1
• InChIKey: YALFDUXFBJQMPK-VWLOTQADSA-N
• XLogP: 5.05
• TPSA: 164.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	5.05
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 156754578) is (2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cccc(N=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c1)C(=O)O.

What is the InChIKey of (2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is YALFDUXFBJQMPK-VWLOTQADSA-N. The full InChI is InChI=1S/C31H34N4O8/c1-31(2,3)43-30(40)33-25(26(36)37)18-23-15-10-16-24(17-23)32-27(34-28(38)41-19-21-11-6-4-7-12-21)35-29(39)42-20-22-13-8-5-9-14-22/h4-17,25H,18-20H2,1-3H3,(H,33,40)(H,36,37)(H2,32,34,35,38,39)/t25-/m0/s1.

What are the key properties of (2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 590.63 g/mol, XLogP of 5.05, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 156754578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).