5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C22H32N2O7 — CID 59903928

IUPAC5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(=O)Nc1ccc(OC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H32N2O7/c1-14(25)23-15-8-10-16(11-9-15)29-18(26)13-12-17(19(27)30-21(2,3)4)24-20(28)31-22(5,6)7/h8-11,17H,12-13H2,1-7H3,(H,23,25)(H,24,28)
InChIKeyABPKWZLHVDDYNS-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.57
Rot. Bonds7

About 5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 59903928) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is 5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID59903928
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(=O)Nc1ccc(OC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H32N2O7/c1-14(25)23-15-8-10-16(11-9-15)29-18(26)13-12-17(19(27)30-21(2,3)4)24-20(28)31-22(5,6)7/h8-11,17H,12-13H2,1-7H3,(H,23,25)(H,24,28)
InChIKeyABPKWZLHVDDYNS-UHFFFAOYSA-N
XLogP3.57
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 66916750
bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 90955617
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
5-O-(2-acetamidoethyl) 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 88935058
5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid
CID 89168190
(2S)-5-(4-aminoanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 67887229
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyanilino)pentanoate
CID 134599557
bis(4-acetamidophenyl) propanedioate
CID 58435595
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282

Frequently Asked Questions

What is the IUPAC name of 5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 59903928) is 5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(=O)Nc1ccc(OC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is ABPKWZLHVDDYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-14(25)23-15-8-10-16(11-9-15)29-18(26)13-12-17(19(27)30-21(2,3)4)24-20(28)31-22(5,6)7/h8-11,17H,12-13H2,1-7H3,(H,23,25)(H,24,28).
What are the key properties of 5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 436.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 59903928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).