[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C28H36N2O7 — CID 10791872

IUPAC[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H36N2O7/c1-27(2,3)36-25(33)29-21(17-19-13-9-7-10-14-19)23(31)35-24(32)22(18-20-15-11-8-12-16-20)30-26(34)37-28(4,5)6/h7-16,21-22H,17-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-/m0/s1
InChIKeyQWUBXKLXHFQYFL-VXKWHMMOSA-N
MW512.60 g/mol
LogP4.33
Rot. Bonds8

About [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 10791872) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID10791872
Molecular FormulaC28H36N2O7
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H36N2O7/c1-27(2,3)36-25(33)29-21(17-19-13-9-7-10-14-19)23(31)35-24(32)22(18-20-15-11-8-12-16-20)30-26(34)37-28(4,5)6/h7-16,21-22H,17-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-/m0/s1
InChIKeyQWUBXKLXHFQYFL-VXKWHMMOSA-N
XLogP4.33
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 10791872) is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is QWUBXKLXHFQYFL-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H36N2O7/c1-27(2,3)36-25(33)29-21(17-19-13-9-7-10-14-19)23(31)35-24(32)22(18-20-15-11-8-12-16-20)30-26(34)37-28(4,5)6/h7-16,21-22H,17-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-/m0/s1.
What are the key properties of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 512.60 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 10791872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).