[[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid

C27H33N2O6P — CID 139716252

IUPAC[[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
SMILESCc1ccc2cc(C[C@H](NC(=O)N(CC(C)C)CP(=O)(O)O)C(=O)OCc3ccccc3)ccc2c1
InChIInChI=1S/C27H33N2O6P/c1-19(2)16-29(18-36(32,33)34)27(31)28-25(26(30)35-17-21-7-5-4-6-8-21)15-22-10-12-23-13-20(3)9-11-24(23)14-22/h4-14,19,25H,15-18H2,1-3H3,(H,28,31)(H2,32,33,34)/t25-/m0/s1
InChIKeyZLWXBLFKPQWECR-VWLOTQADSA-N
MW512.54 g/mol
LogP4.61
Rot. Bonds10

About [[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid

[[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid (PubChem CID 139716252) has the molecular formula C27H33N2O6P and a molecular weight of 512.54 g/mol. Its IUPAC name is [[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
PubChem CID139716252
Molecular FormulaC27H33N2O6P
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name[[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
SMILESCc1ccc2cc(C[C@H](NC(=O)N(CC(C)C)CP(=O)(O)O)C(=O)OCc3ccccc3)ccc2c1
InChIInChI=1S/C27H33N2O6P/c1-19(2)16-29(18-36(32,33)34)27(31)28-25(26(30)35-17-21-7-5-4-6-8-21)15-22-10-12-23-13-20(3)9-11-24(23)14-22/h4-14,19,25H,15-18H2,1-3H3,(H,28,31)(H2,32,33,34)/t25-/m0/s1
InChIKeyZLWXBLFKPQWECR-VWLOTQADSA-N
XLogP4.61
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.61
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

[[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
CID 139716233
[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-propan-2-ylphenyl)propan-2-yl]carbamoyl]amino]methylphosphonic acid
CID 139716279
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid
CID 70258797
(2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393236
benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393222
ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393256
(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70258965
benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 91076699
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
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-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid
CID 70133950
benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 18393241

Frequently Asked Questions

What is the IUPAC name of [[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid?
The IUPAC name of [[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid (CID 139716252) is [[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid.
What is the SMILES notation for [[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid?
The canonical SMILES for [[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid is Cc1ccc2cc(C[C@H](NC(=O)N(CC(C)C)CP(=O)(O)O)C(=O)OCc3ccccc3)ccc2c1.
What is the InChIKey of [[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid?
The InChIKey is ZLWXBLFKPQWECR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N2O6P/c1-19(2)16-29(18-36(32,33)34)27(31)28-25(26(30)35-17-21-7-5-4-6-8-21)15-22-10-12-23-13-20(3)9-11-24(23)14-22/h4-14,19,25H,15-18H2,1-3H3,(H,28,31)(H2,32,33,34)/t25-/m0/s1.
What are the key properties of [[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid?
[[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid has a molecular weight of 512.54 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-3-(6-methylnaphthalen-2-yl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid is sourced from PubChem (CID 139716252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).