(2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid

C26H27N2O9P — CID 87063300

IUPAC(2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
SMILESCc1c(OP(=O)(O)CCC(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C26H27N2O9P/c1-19-23(28(31)32)13-8-14-24(19)37-38(33,34)16-15-22(25(29)35-17-20-9-4-2-5-10-20)27-26(30)36-18-21-11-6-3-7-12-21/h2-14,22H,15-18H2,1H3,(H,27,30)(H,33,34)
InChIKeyQCEMXLQSWFMNOG-UHFFFAOYSA-N
MW542.48 g/mol
LogP4.90
Rot. Bonds12

About (2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid

(2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid (PubChem CID 87063300) has the molecular formula C26H27N2O9P and a molecular weight of 542.48 g/mol. Its IUPAC name is (2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid.

Molecular Properties

Compound Name(2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
PubChem CID87063300
Molecular FormulaC26H27N2O9P
Molecular Weight542.48 g/mol
Exact Mass542.15
IUPAC Name(2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
SMILESCc1c(OP(=O)(O)CCC(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C26H27N2O9P/c1-19-23(28(31)32)13-8-14-24(19)37-38(33,34)16-15-22(25(29)35-17-20-9-4-2-5-10-20)27-26(30)36-18-21-11-6-3-7-12-21/h2-14,22H,15-18H2,1H3,(H,27,30)(H,33,34)
InChIKeyQCEMXLQSWFMNOG-UHFFFAOYSA-N
XLogP4.90
TPSA154.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(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
[hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 90994841
benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate
CID 139327227
[(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 66661184
[hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 91295527
benzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate
CID 55937927
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801
(2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 102428389
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?
The IUPAC name of (2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid (CID 87063300) is (2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid.
What is the SMILES notation for (2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?
The canonical SMILES for (2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid is Cc1c(OP(=O)(O)CCC(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of (2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?
The InChIKey is QCEMXLQSWFMNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2O9P/c1-19-23(28(31)32)13-8-14-24(19)37-38(33,34)16-15-22(25(29)35-17-20-9-4-2-5-10-20)27-26(30)36-18-21-11-6-3-7-12-21/h2-14,22H,15-18H2,1H3,(H,27,30)(H,33,34).
What are the key properties of (2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?
(2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid has a molecular weight of 542.48 g/mol, XLogP of 4.90, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid is sourced from PubChem (CID 87063300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).