[(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid

C29H32N3O12P — CID 66661184

IUPAC[(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
SMILESCOC(=O)C(CCP(=O)(O)C(NC(=O)OCc1ccccc1)c1cc(OC)c(O)c([N+](=O)[O-])c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H32N3O12P/c1-41-24-16-21(15-23(25(24)33)32(37)38)26(31-29(36)44-18-20-11-7-4-8-12-20)45(39,40)14-13-22(27(34)42-2)30-28(35)43-17-19-9-5-3-6-10-19/h3-12,15-16,22,26,33H,13-14,17-18H2,1-2H3,(H,30,35)(H,31,36)(H,39,40)
InChIKeyPURMJOBJUGAGQR-UHFFFAOYSA-N
MW645.56 g/mol
LogP4.36
Rot. Bonds14

About [(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid

[(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid (PubChem CID 66661184) has the molecular formula C29H32N3O12P and a molecular weight of 645.56 g/mol. Its IUPAC name is [(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid.

Molecular Properties

Compound Name[(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
PubChem CID66661184
Molecular FormulaC29H32N3O12P
Molecular Weight645.56 g/mol
Exact Mass645.17
IUPAC Name[(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
SMILESCOC(=O)C(CCP(=O)(O)C(NC(=O)OCc1ccccc1)c1cc(OC)c(O)c([N+](=O)[O-])c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H32N3O12P/c1-41-24-16-21(15-23(25(24)33)32(37)38)26(31-29(36)44-18-20-11-7-4-8-12-20)45(39,40)14-13-22(27(34)42-2)30-28(35)43-17-19-9-5-3-6-10-19/h3-12,15-16,22,26,33H,13-14,17-18H2,1-2H3,(H,30,35)(H,31,36)(H,39,40)
InChIKeyPURMJOBJUGAGQR-UHFFFAOYSA-N
XLogP4.36
TPSA212.86 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.56
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid with MolForge

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Related Compounds

[hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 90994841
[hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 91295527
(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride
CID 46898087
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
(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 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate
CID 139327227
(2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid
CID 87063316
benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
CID 86632040
methyl 5-hydroxy-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 166446758
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168

Frequently Asked Questions

What is the IUPAC name of [(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?
The IUPAC name of [(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid (CID 66661184) is [(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid.
What is the SMILES notation for [(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?
The canonical SMILES for [(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid is COC(=O)C(CCP(=O)(O)C(NC(=O)OCc1ccccc1)c1cc(OC)c(O)c([N+](=O)[O-])c1)NC(=O)OCc1ccccc1.
What is the InChIKey of [(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?
The InChIKey is PURMJOBJUGAGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N3O12P/c1-41-24-16-21(15-23(25(24)33)32(37)38)26(31-29(36)44-18-20-11-7-4-8-12-20)45(39,40)14-13-22(27(34)42-2)30-28(35)43-17-19-9-5-3-6-10-19/h3-12,15-16,22,26,33H,13-14,17-18H2,1-2H3,(H,30,35)(H,31,36)(H,39,40).
What are the key properties of [(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?
[(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid has a molecular weight of 645.56 g/mol, XLogP of 4.36, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid is sourced from PubChem (CID 66661184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).