5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C22H30N2O7 — CID 163861936

IUPAC5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@H](CCC(=O)OC1CCCC1)C(=O)OCc1ccc(N=O)cc1
InChIInChI=1S/C22H30N2O7/c1-22(2,3)31-21(27)23-18(12-13-19(25)30-17-6-4-5-7-17)20(26)29-14-15-8-10-16(24-28)11-9-15/h8-11,17-18H,4-7,12-14H2,1-3H3,(H,23,27)/t18-/m1/s1
InChIKeyPDHFZOVSIKFBTH-GOSISDBHSA-N
MW434.49 g/mol
LogP4.29
Rot. Bonds9

About 5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 163861936) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is 5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID163861936
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Name5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@H](CCC(=O)OC1CCCC1)C(=O)OCc1ccc(N=O)cc1
InChIInChI=1S/C22H30N2O7/c1-22(2,3)31-21(27)23-18(12-13-19(25)30-17-6-4-5-7-17)20(26)29-14-15-8-10-16(24-28)11-9-15/h8-11,17-18H,4-7,12-14H2,1-3H3,(H,23,27)/t18-/m1/s1
InChIKeyPDHFZOVSIKFBTH-GOSISDBHSA-N
XLogP4.29
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-O-cyclohexyl 1-O-[(4-methylphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51340780
1-O-cyclopentyl 5-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 57128737
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 132545282
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
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-cyclopentyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68967684
N-cyclohexylcyclohexanamine;(2R)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 122173545
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
CID 86717224

Frequently Asked Questions

What is the IUPAC name of 5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 163861936) is 5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)N[C@H](CCC(=O)OC1CCCC1)C(=O)OCc1ccc(N=O)cc1.
What is the InChIKey of 5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is PDHFZOVSIKFBTH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-22(2,3)31-21(27)23-18(12-13-19(25)30-17-6-4-5-7-17)20(26)29-14-15-8-10-16(24-28)11-9-15/h8-11,17-18H,4-7,12-14H2,1-3H3,(H,23,27)/t18-/m1/s1.
What are the key properties of 5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 434.49 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-cyclopentyl 1-O-[(4-nitrosophenyl)methyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 163861936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).