[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate

C35H37ClN2O4 — CID 175845041

IUPAC[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate
SMILESCOC[C@@H](CN)N(C)C(=O)[C@@H](CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl)Cc1ccccc1
InChIInChI=1S/C35H37ClN2O4/c1-38(30(24-37)25-41-2)34(40)27(22-26-14-6-3-7-15-26)23-33(39)42-35(28-16-8-4-9-17-28,29-18-10-5-11-19-29)31-20-12-13-21-32(31)36/h3-21,27,30H,22-25,37H2,1-2H3/t27-,30-/m1/s1
InChIKeyCERILTPHPIYSJT-POURPWNDSA-N
MW585.14 g/mol
LogP5.86
Rot. Bonds13

About [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate

[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate (PubChem CID 175845041) has the molecular formula C35H37ClN2O4 and a molecular weight of 585.14 g/mol. Its IUPAC name is [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate
PubChem CID175845041
Molecular FormulaC35H37ClN2O4
Molecular Weight585.14 g/mol
Exact Mass584.24
IUPAC Name[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate
SMILESCOC[C@@H](CN)N(C)C(=O)[C@@H](CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl)Cc1ccccc1
InChIInChI=1S/C35H37ClN2O4/c1-38(30(24-37)25-41-2)34(40)27(22-26-14-6-3-7-15-26)23-33(39)42-35(28-16-8-4-9-17-28,29-18-10-5-11-19-29)31-20-12-13-21-32(31)36/h3-21,27,30H,22-25,37H2,1-2H3/t27-,30-/m1/s1
InChIKeyCERILTPHPIYSJT-POURPWNDSA-N
XLogP5.86
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.14
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate
CID 175845056
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane
CID 162076373
[(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate
CID 57465007
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopropanoate
CID 21037585
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-[[(2R)-2-[[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
CID 151747269
5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate
CID 51341083
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoate
CID 168737541
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate
CID 171433718
[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
CID 167140772
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate
CID 59409015
[(2-chlorophenyl)-phenyl-(4-propylphenyl)methyl] 2-amino-3-sulfanylpropanoate
CID 155745443

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate?
The IUPAC name of [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate (CID 175845041) is [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate.
What is the SMILES notation for [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate?
The canonical SMILES for [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate is COC[C@@H](CN)N(C)C(=O)[C@@H](CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl)Cc1ccccc1.
What is the InChIKey of [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate?
The InChIKey is CERILTPHPIYSJT-POURPWNDSA-N. The full InChI is InChI=1S/C35H37ClN2O4/c1-38(30(24-37)25-41-2)34(40)27(22-26-14-6-3-7-15-26)23-33(39)42-35(28-16-8-4-9-17-28,29-18-10-5-11-19-29)31-20-12-13-21-32(31)36/h3-21,27,30H,22-25,37H2,1-2H3/t27-,30-/m1/s1.
What are the key properties of [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate?
[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate has a molecular weight of 585.14 g/mol, XLogP of 5.86, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2R)-1-amino-3-methoxypropan-2-yl]-methylamino]-3-benzyl-4-oxobutanoate is sourced from PubChem (CID 175845041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).