[[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid

C23H31N2O6P — CID 139716233

IUPAC[[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
SMILESCc1ccc(C[C@H](NC(=O)N(CC(C)C)CP(=O)(O)O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H31N2O6P/c1-17(2)14-25(16-32(28,29)30)23(27)24-21(13-19-11-9-18(3)10-12-19)22(26)31-15-20-7-5-4-6-8-20/h4-12,17,21H,13-16H2,1-3H3,(H,24,27)(H2,28,29,30)/t21-/m0/s1
InChIKeyZARRPBKGBGVXNH-NRFANRHFSA-N
MW462.48 g/mol
LogP3.45
Rot. Bonds10

About [[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid

[[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid (PubChem CID 139716233) has the molecular formula C23H31N2O6P and a molecular weight of 462.48 g/mol. Its IUPAC name is [[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
PubChem CID139716233
Molecular FormulaC23H31N2O6P
Molecular Weight462.48 g/mol
Exact Mass462.19
IUPAC Name[[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
SMILESCc1ccc(C[C@H](NC(=O)N(CC(C)C)CP(=O)(O)O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H31N2O6P/c1-17(2)14-25(16-32(28,29)30)23(27)24-21(13-19-11-9-18(3)10-12-19)22(26)31-15-20-7-5-4-6-8-20/h4-12,17,21H,13-16H2,1-3H3,(H,24,27)(H2,28,29,30)/t21-/m0/s1
InChIKeyZARRPBKGBGVXNH-NRFANRHFSA-N
XLogP3.45
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.45
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

[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-propan-2-ylphenyl)propan-2-yl]carbamoyl]amino]methylphosphonic acid
CID 139716279
[[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
CID 139716252
benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393222
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393256
benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 23446440
tert-butyl 5-methyl-2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]hexanoate
CID 18393259
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
benzyl (2S)-2-[[[3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 18393214
benzyl (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 18393208
benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 91076699
(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70258965

Frequently Asked Questions

What is the IUPAC name of [[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid?
The IUPAC name of [[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid (CID 139716233) is [[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid.
What is the SMILES notation for [[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid?
The canonical SMILES for [[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid is Cc1ccc(C[C@H](NC(=O)N(CC(C)C)CP(=O)(O)O)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of [[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid?
The InChIKey is ZARRPBKGBGVXNH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N2O6P/c1-17(2)14-25(16-32(28,29)30)23(27)24-21(13-19-11-9-18(3)10-12-19)22(26)31-15-20-7-5-4-6-8-20/h4-12,17,21H,13-16H2,1-3H3,(H,24,27)(H2,28,29,30)/t21-/m0/s1.
What are the key properties of [[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid?
[[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid has a molecular weight of 462.48 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid is sourced from PubChem (CID 139716233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).