methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate

C31H35N3O8 — CID 59302378

IUPACmethyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
SMILESCOC(=O)[C@H]([C@H](NC(=O)OC(C)(C)C)c1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H35N3O8/c1-31(2,3)42-28(36)32-25(24-18-12-7-13-19-24)26(27(35)39-4)34(30(38)41-21-23-16-10-6-11-17-23)33-29(37)40-20-22-14-8-5-9-15-22/h5-19,25-26H,20-21H2,1-4H3,(H,32,36)(H,33,37)/t25-,26+/m1/s1
InChIKeyRZPMMJITRASODU-FTJBHMTQSA-N
MW577.63 g/mol
LogP5.27
Rot. Bonds9

About methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate

methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate (PubChem CID 59302378) has the molecular formula C31H35N3O8 and a molecular weight of 577.63 g/mol. Its IUPAC name is methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
PubChem CID59302378
Molecular FormulaC31H35N3O8
Molecular Weight577.63 g/mol
Exact Mass577.24
IUPAC Namemethyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
SMILESCOC(=O)[C@H]([C@H](NC(=O)OC(C)(C)C)c1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H35N3O8/c1-31(2,3)42-28(36)32-25(24-18-12-7-13-19-24)26(27(35)39-4)34(30(38)41-21-23-16-10-6-11-17-23)33-29(37)40-20-22-14-8-5-9-15-22/h5-19,25-26H,20-21H2,1-4H3,(H,32,36)(H,33,37)/t25-,26+/m1/s1
InChIKeyRZPMMJITRASODU-FTJBHMTQSA-N
XLogP5.27
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.63
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
methyl (2S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 67381463
(2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid;(2R,3S)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159273376
methyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15837581
methyl (3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 22865507
benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate
CID 102295084
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143223921
benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate
CID 155933231
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 91755272
methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 11091426

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate?
The IUPAC name of methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate (CID 59302378) is methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate.
What is the SMILES notation for methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate?
The canonical SMILES for methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate is COC(=O)[C@H]([C@H](NC(=O)OC(C)(C)C)c1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate?
The InChIKey is RZPMMJITRASODU-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H35N3O8/c1-31(2,3)42-28(36)32-25(24-18-12-7-13-19-24)26(27(35)39-4)34(30(38)41-21-23-16-10-6-11-17-23)33-29(37)40-20-22-14-8-5-9-15-22/h5-19,25-26H,20-21H2,1-4H3,(H,32,36)(H,33,37)/t25-,26+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate?
methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate has a molecular weight of 577.63 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate is sourced from PubChem (CID 59302378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).