benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate

C26H27N2O9P — CID 86632040

IUPACbenzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOP(=O)(CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H27N2O9P/c1-34-38(33,37-23-14-8-13-22(17-23)28(31)32)16-15-24(25(29)35-18-20-9-4-2-5-10-20)27-26(30)36-19-21-11-6-3-7-12-21/h2-14,17,24H,15-16,18-19H2,1H3,(H,27,30)
InChIKeyIKRSCEQPHNSEOA-UHFFFAOYSA-N
MW542.48 g/mol
LogP5.24
Rot. Bonds13

About benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate

benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 86632040) has the molecular formula C26H27N2O9P and a molecular weight of 542.48 g/mol. Its IUPAC name is benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID86632040
Molecular FormulaC26H27N2O9P
Molecular Weight542.48 g/mol
Exact Mass542.15
IUPAC Namebenzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOP(=O)(CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H27N2O9P/c1-34-38(33,37-23-14-8-13-22(17-23)28(31)32)16-15-24(25(29)35-18-20-9-4-2-5-10-20)27-26(30)36-19-21-11-6-3-7-12-21/h2-14,17,24H,15-16,18-19H2,1H3,(H,27,30)
InChIKeyIKRSCEQPHNSEOA-UHFFFAOYSA-N
XLogP5.24
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
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

benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
CID 139340136
benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate
CID 139327227
(2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid
CID 87063316
(2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 87063300
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118276665
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 102509784
benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate
CID 141350715
benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride
CID 174370721

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate (CID 86632040) is benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate is COP(=O)(CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is IKRSCEQPHNSEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2O9P/c1-34-38(33,37-23-14-8-13-22(17-23)28(31)32)16-15-24(25(29)35-18-20-9-4-2-5-10-20)27-26(30)36-19-21-11-6-3-7-12-21/h2-14,17,24H,15-16,18-19H2,1H3,(H,27,30).
What are the key properties of benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate?
benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 542.48 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 86632040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).