(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid

C32H36N2O8 — CID 70142945

IUPAC(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)O)/C(=N/[C@H](COC(=O)OCc1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C32H36N2O8/c1-32(2,3)42-30(37)34-26(19-28(35)36)29(39-20-23-13-7-4-8-14-23)33-27(25-17-11-6-12-18-25)22-41-31(38)40-21-24-15-9-5-10-16-24/h4-18,26-27H,19-22H2,1-3H3,(H,34,37)(H,35,36)/b33-29-/t26-,27-/m1/s1
InChIKeySOHKQNYZINNQGR-UJPKDGBOSA-N
MW576.65 g/mol
LogP6.06
Rot. Bonds12

About (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid

(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid (PubChem CID 70142945) has the molecular formula C32H36N2O8 and a molecular weight of 576.65 g/mol. Its IUPAC name is (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid
PubChem CID70142945
Molecular FormulaC32H36N2O8
Molecular Weight576.65 g/mol
Exact Mass576.25
IUPAC Name(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)O)/C(=N/[C@H](COC(=O)OCc1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C32H36N2O8/c1-32(2,3)42-30(37)34-26(19-28(35)36)29(39-20-23-13-7-4-8-14-23)33-27(25-17-11-6-12-18-25)22-41-31(38)40-21-24-15-9-5-10-16-24/h4-18,26-27H,19-22H2,1-3H3,(H,34,37)(H,35,36)/b33-29-/t26-,27-/m1/s1
InChIKeySOHKQNYZINNQGR-UJPKDGBOSA-N
XLogP6.06
TPSA132.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate
CID 18341479
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 46946616
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143223924
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid?
The IUPAC name of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid (CID 70142945) is (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid.
What is the SMILES notation for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid?
The canonical SMILES for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid is CC(C)(C)OC(=O)N[C@H](CC(=O)O)/C(=N/[C@H](COC(=O)OCc1ccccc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid?
The InChIKey is SOHKQNYZINNQGR-UJPKDGBOSA-N. The full InChI is InChI=1S/C32H36N2O8/c1-32(2,3)42-30(37)34-26(19-28(35)36)29(39-20-23-13-7-4-8-14-23)33-27(25-17-11-6-12-18-25)22-41-31(38)40-21-24-15-9-5-10-16-24/h4-18,26-27H,19-22H2,1-3H3,(H,34,37)(H,35,36)/b33-29-/t26-,27-/m1/s1.
What are the key properties of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid?
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid has a molecular weight of 576.65 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid is sourced from PubChem (CID 70142945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).