[hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid

C21H25N2O10P — CID 90994841

IUPAC[hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
SMILESCOC(=O)C(CCP(=O)(O)C(O)c1ccc(OC)c([N+](=O)[O-])c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25N2O10P/c1-31-18-9-8-15(12-17(18)23(27)28)20(25)34(29,30)11-10-16(19(24)32-2)22-21(26)33-13-14-6-4-3-5-7-14/h3-9,12,16,20,25H,10-11,13H2,1-2H3,(H,22,26)(H,29,30)
InChIKeyPSLXBUNCIAWBBA-UHFFFAOYSA-N
MW496.41 g/mol
LogP2.72
Rot. Bonds11

About [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid

[hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid (PubChem CID 90994841) has the molecular formula C21H25N2O10P and a molecular weight of 496.41 g/mol. Its IUPAC name is [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid.

Molecular Properties

Compound Name[hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
PubChem CID90994841
Molecular FormulaC21H25N2O10P
Molecular Weight496.41 g/mol
Exact Mass496.12
IUPAC Name[hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
SMILESCOC(=O)C(CCP(=O)(O)C(O)c1ccc(OC)c([N+](=O)[O-])c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25N2O10P/c1-31-18-9-8-15(12-17(18)23(27)28)20(25)34(29,30)11-10-16(19(24)32-2)22-21(26)33-13-14-6-4-3-5-7-14/h3-9,12,16,20,25H,10-11,13H2,1-2H3,(H,22,26)(H,29,30)
InChIKeyPSLXBUNCIAWBBA-UHFFFAOYSA-N
XLogP2.72
TPSA174.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 91295527
[(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 66661184
[[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 71014435
(2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 87063300
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
[(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid
CID 140638841
methyl 5-hydroxy-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 166446758
(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride
CID 46898087
benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate
CID 139327227
(2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid
CID 87063316
methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 73319978

Frequently Asked Questions

What is the IUPAC name of [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?
The IUPAC name of [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid (CID 90994841) is [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid.
What is the SMILES notation for [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?
The canonical SMILES for [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid is COC(=O)C(CCP(=O)(O)C(O)c1ccc(OC)c([N+](=O)[O-])c1)NC(=O)OCc1ccccc1.
What is the InChIKey of [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?
The InChIKey is PSLXBUNCIAWBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O10P/c1-31-18-9-8-15(12-17(18)23(27)28)20(25)34(29,30)11-10-16(19(24)32-2)22-21(26)33-13-14-6-4-3-5-7-14/h3-9,12,16,20,25H,10-11,13H2,1-2H3,(H,22,26)(H,29,30).
What are the key properties of [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?
[hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid has a molecular weight of 496.41 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid is sourced from PubChem (CID 90994841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).