methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C25H32N2O4 — CID 135065775

IUPACmethyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C25H32N2O4/c1-17(2)20(27-24(29)31-25(3,4)5)22(23(28)30-6)26-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-17,20,22H,1-6H3,(H,27,29)/t20-,22+/m1/s1
InChIKeyVPXPWJMYIPOQLG-IRLDBZIGSA-N
MW424.54 g/mol
LogP4.61
Rot. Bonds7

About methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 135065775) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID135065775
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Namemethyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C25H32N2O4/c1-17(2)20(27-24(29)31-25(3,4)5)22(23(28)30-6)26-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-17,20,22H,1-6H3,(H,27,29)/t20-,22+/m1/s1
InChIKeyVPXPWJMYIPOQLG-IRLDBZIGSA-N
XLogP4.61
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102173113
methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate
CID 102173114
tert-butyl N-(1-amino-3-methyl-1-phenylbutan-2-yl)carbamate
CID 102537977
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate
CID 178139037
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
CID 175974441
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
methyl (2R,3R)-3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131738318
benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 143560151
tert-butyl N-[(3R)-2-amino-4-methylpentan-3-yl]carbamate
CID 83350039

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 135065775) is methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is VPXPWJMYIPOQLG-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-17(2)20(27-24(29)31-25(3,4)5)22(23(28)30-6)26-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-17,20,22H,1-6H3,(H,27,29)/t20-,22+/m1/s1.
What are the key properties of methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 424.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 135065775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).