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

C29H32ClNO4 — CID 51341083

IUPAC5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate
SMILESCc1ccc(C(OC(=O)[C@@H](N)CCC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C29H32ClNO4/c1-20-14-16-22(17-15-20)29(21-10-6-5-7-11-21,23-12-8-9-13-24(23)30)35-27(33)25(31)18-19-26(32)34-28(2,3)4/h5-17,25H,18-19,31H2,1-4H3/t25-,29?/m0/s1
InChIKeyPWJJIGDDOQLJQO-GMMLNUAGSA-N
MW494.03 g/mol
LogP5.93
Rot. Bonds8

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

5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate (PubChem CID 51341083) has the molecular formula C29H32ClNO4 and a molecular weight of 494.03 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate
PubChem CID51341083
Molecular FormulaC29H32ClNO4
Molecular Weight494.03 g/mol
Exact Mass493.20
IUPAC Name5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate
SMILESCc1ccc(C(OC(=O)[C@@H](N)CCC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C29H32ClNO4/c1-20-14-16-22(17-15-20)29(21-10-6-5-7-11-21,23-12-8-9-13-24(23)30)35-27(33)25(31)18-19-26(32)34-28(2,3)4/h5-17,25H,18-19,31H2,1-4H3/t25-,29?/m0/s1
InChIKeyPWJJIGDDOQLJQO-GMMLNUAGSA-N
XLogP5.93
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.03
LogP ≤ 55.93
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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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate (CID 51341083) is 5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate is Cc1ccc(C(OC(=O)[C@@H](N)CCC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of 5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate?
The InChIKey is PWJJIGDDOQLJQO-GMMLNUAGSA-N. The full InChI is InChI=1S/C29H32ClNO4/c1-20-14-16-22(17-15-20)29(21-10-6-5-7-11-21,23-12-8-9-13-24(23)30)35-27(33)25(31)18-19-26(32)34-28(2,3)4/h5-17,25H,18-19,31H2,1-4H3/t25-,29?/m0/s1.
What are the key properties of 5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate?
5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate has a molecular weight of 494.03 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate is sourced from PubChem (CID 51341083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).