[4-(2-methyl-3-phenylanilino)-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]phosphinic acid

C30H37N2O5P — CID 69301318

IUPAC[4-(2-methyl-3-phenylanilino)-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]phosphinic acid
SMILESCc1c(NC(=O)CCCP(=O)(O)CC(NC(=O)OC(C)(C)C)c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C30H37N2O5P/c1-22-25(23-13-7-5-8-14-23)17-11-18-26(22)31-28(33)19-12-20-38(35,36)21-27(24-15-9-6-10-16-24)32-29(34)37-30(2,3)4/h5-11,13-18,27H,12,19-21H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)
InChIKeyIFNGKCSPGCLUCE-UHFFFAOYSA-N
MW536.61 g/mol
LogP6.92
Rot. Bonds10

About [4-(2-methyl-3-phenylanilino)-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]phosphinic acid

[4-(2-methyl-3-phenylanilino)-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]phosphinic acid (PubChem CID 69301318) has the molecular formula C30H37N2O5P and a molecular weight of 536.61 g/mol. Its IUPAC name is [4-(2-methyl-3-phenylanilino)-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]phosphinic acid.

Molecular Properties

Compound Name[4-(2-methyl-3-phenylanilino)-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]phosphinic acid
PubChem CID69301318
Molecular FormulaC30H37N2O5P
Molecular Weight536.61 g/mol
Exact Mass536.24
IUPAC Name[4-(2-methyl-3-phenylanilino)-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]phosphinic acid
SMILESCc1c(NC(=O)CCCP(=O)(O)CC(NC(=O)OC(C)(C)C)c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C30H37N2O5P/c1-22-25(23-13-7-5-8-14-23)17-11-18-26(22)31-28(33)19-12-20-38(35,36)21-27(24-15-9-6-10-16-24)32-29(34)37-30(2,3)4/h5-11,13-18,27H,12,19-21H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)
InChIKeyIFNGKCSPGCLUCE-UHFFFAOYSA-N
XLogP6.92
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate
CID 97006840
tert-butyl N-[3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate
CID 71845559
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid
CID 107241106
methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10990388
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 14003425
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-3-phenylanilino)-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]phosphinic acid?
The IUPAC name of [4-(2-methyl-3-phenylanilino)-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]phosphinic acid (CID 69301318) is [4-(2-methyl-3-phenylanilino)-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]phosphinic acid.
What is the SMILES notation for [4-(2-methyl-3-phenylanilino)-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]phosphinic acid?
The canonical SMILES for [4-(2-methyl-3-phenylanilino)-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]phosphinic acid is Cc1c(NC(=O)CCCP(=O)(O)CC(NC(=O)OC(C)(C)C)c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of [4-(2-methyl-3-phenylanilino)-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]phosphinic acid?
The InChIKey is IFNGKCSPGCLUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N2O5P/c1-22-25(23-13-7-5-8-14-23)17-11-18-26(22)31-28(33)19-12-20-38(35,36)21-27(24-15-9-6-10-16-24)32-29(34)37-30(2,3)4/h5-11,13-18,27H,12,19-21H2,1-4H3,(H,31,33)(H,32,34)(H,35,36).
What are the key properties of [4-(2-methyl-3-phenylanilino)-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]phosphinic acid?
[4-(2-methyl-3-phenylanilino)-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]phosphinic acid has a molecular weight of 536.61 g/mol, XLogP of 6.92, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-3-phenylanilino)-4-oxobutyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]phosphinic acid is sourced from PubChem (CID 69301318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).