1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane

C29H35ClNO4P — CID 162076373

IUPAC1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane
SMILESCc1ccc(C(OC(=O)CCC(N)C(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1.P
InChIInChI=1S/C29H32ClNO4.H3P/c1-20-14-16-22(17-15-20)29(21-10-6-5-7-11-21,23-12-8-9-13-24(23)30)34-26(32)19-18-25(31)27(33)35-28(2,3)4;/h5-17,25H,18-19,31H2,1-4H3;1H3
InChIKeyZBTIHXILFGIWRK-UHFFFAOYSA-N
MW528.03 g/mol
LogP5.99
Rot. Bonds8

About 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane

1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane (PubChem CID 162076373) has the molecular formula C29H35ClNO4P and a molecular weight of 528.03 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane
PubChem CID162076373
Molecular FormulaC29H35ClNO4P
Molecular Weight528.03 g/mol
Exact Mass527.20
IUPAC Name1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane
SMILESCc1ccc(C(OC(=O)CCC(N)C(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1.P
InChIInChI=1S/C29H32ClNO4.H3P/c1-20-14-16-22(17-15-20)29(21-10-6-5-7-11-21,23-12-8-9-13-24(23)30)34-26(32)19-18-25(31)27(33)35-28(2,3)4;/h5-17,25H,18-19,31H2,1-4H3;1H3
InChIKeyZBTIHXILFGIWRK-UHFFFAOYSA-N
XLogP5.99
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate
CID 51341083
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 176765633
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopropanoate
CID 21037585
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate
CID 59409015
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate
CID 51341078
tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate
CID 153492232
1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane
CID 158416157
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 168737401
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 51341091
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 51341072
[(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate
CID 57465007
21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate
CID 158822158

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane?
The IUPAC name of 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane (CID 162076373) is 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane.
What is the SMILES notation for 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane?
The canonical SMILES for 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane is Cc1ccc(C(OC(=O)CCC(N)C(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1.P.
What is the InChIKey of 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane?
The InChIKey is ZBTIHXILFGIWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO4.H3P/c1-20-14-16-22(17-15-20)29(21-10-6-5-7-11-21,23-12-8-9-13-24(23)30)34-26(32)19-18-25(31)27(33)35-28(2,3)4;/h5-17,25H,18-19,31H2,1-4H3;1H3.
What are the key properties of 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane?
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane has a molecular weight of 528.03 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane is sourced from PubChem (CID 162076373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).