5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C24H35NO6 — CID 51340780

IUPAC5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCc1ccc(COC(=O)[C@H](CCC(=O)OC2CCCCC2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H35NO6/c1-17-10-12-18(13-11-17)16-29-22(27)20(25-23(28)31-24(2,3)4)14-15-21(26)30-19-8-6-5-7-9-19/h10-13,19-20H,5-9,14-16H2,1-4H3,(H,25,28)/t20-/m0/s1
InChIKeyRBIBMHKAZUKDCZ-FQEVSTJZSA-N
MW433.55 g/mol
LogP4.59
Rot. Bonds8

About 5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 51340780) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is 5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID51340780
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Name5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCc1ccc(COC(=O)[C@H](CCC(=O)OC2CCCCC2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H35NO6/c1-17-10-12-18(13-11-17)16-29-22(27)20(25-23(28)31-24(2,3)4)14-15-21(26)30-19-8-6-5-7-9-19/h10-13,19-20H,5-9,14-16H2,1-4H3,(H,25,28)/t20-/m0/s1
InChIKeyRBIBMHKAZUKDCZ-FQEVSTJZSA-N
XLogP4.59
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 163861936
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 132545282
1-O-cyclopentyl 5-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 57128737
benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
CID 10557144
cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate
CID 10349654
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]-4-methylpentanoate
CID 15940120
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
N-cyclohexylcyclohexanamine;(2R)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 122173545
1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
CID 42624902
5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51340828
(4-methylphenyl)methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 51340785
5-cyclopentyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68967684

Frequently Asked Questions

What is the IUPAC name of 5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 51340780) is 5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is Cc1ccc(COC(=O)[C@H](CCC(=O)OC2CCCCC2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is RBIBMHKAZUKDCZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H35NO6/c1-17-10-12-18(13-11-17)16-29-22(27)20(25-23(28)31-24(2,3)4)14-15-21(26)30-19-8-6-5-7-9-19/h10-13,19-20H,5-9,14-16H2,1-4H3,(H,25,28)/t20-/m0/s1.
What are the key properties of 5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 433.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 51340780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).