[(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid

C25H31N2O13P — CID 140638841

IUPAC[(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid
SMILESCCOC(=O)COc1c(OC)cc([C@@H](O)P(=O)(O)CCCC(=O)OCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H31N2O13P/c1-3-37-22(29)15-38-23-19(27(32)33)12-18(13-20(23)36-2)24(30)41(34,35)11-7-10-21(28)40-16-26-25(31)39-14-17-8-5-4-6-9-17/h4-6,8-9,12-13,24,30H,3,7,10-11,14-16H2,1-2H3,(H,26,31)(H,34,35)/t24-/m0/s1
InChIKeyRIWGSYQXSNOFSQ-DEOSSOPVSA-N
MW598.50 g/mol
LogP3.01
Rot. Bonds16

About [(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid

[(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid (PubChem CID 140638841) has the molecular formula C25H31N2O13P and a molecular weight of 598.50 g/mol. Its IUPAC name is [(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid.

Molecular Properties

Compound Name[(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid
PubChem CID140638841
Molecular FormulaC25H31N2O13P
Molecular Weight598.50 g/mol
Exact Mass598.16
IUPAC Name[(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid
SMILESCCOC(=O)COc1c(OC)cc([C@@H](O)P(=O)(O)CCCC(=O)OCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H31N2O13P/c1-3-37-22(29)15-38-23-19(27(32)33)12-18(13-20(23)36-2)24(30)41(34,35)11-7-10-21(28)40-16-26-25(31)39-14-17-8-5-4-6-9-17/h4-6,8-9,12-13,24,30H,3,7,10-11,14-16H2,1-2H3,(H,26,31)(H,34,35)/t24-/m0/s1
InChIKeyRIWGSYQXSNOFSQ-DEOSSOPVSA-N
XLogP3.01
TPSA210.06 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'}

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Related Compounds

[[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium
CID 154463585
[hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 90994841
[[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 71014435
[(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-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 171856816
benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856314
(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride
CID 46898087
benzyl N-[3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857173
benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate
CID 171856879
ethyl 2-[phenyl-[phenyl-[[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]phosphoryl]oxyacetate
CID 135065879
benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate
CID 171888812

Frequently Asked Questions

What is the IUPAC name of [(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid?
The IUPAC name of [(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid (CID 140638841) is [(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid.
What is the SMILES notation for [(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid?
The canonical SMILES for [(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid is CCOC(=O)COc1c(OC)cc([C@@H](O)P(=O)(O)CCCC(=O)OCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid?
The InChIKey is RIWGSYQXSNOFSQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31N2O13P/c1-3-37-22(29)15-38-23-19(27(32)33)12-18(13-20(23)36-2)24(30)41(34,35)11-7-10-21(28)40-16-26-25(31)39-14-17-8-5-4-6-9-17/h4-6,8-9,12-13,24,30H,3,7,10-11,14-16H2,1-2H3,(H,26,31)(H,34,35)/t24-/m0/s1.
What are the key properties of [(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid?
[(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid has a molecular weight of 598.50 g/mol, XLogP of 3.01, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid is sourced from PubChem (CID 140638841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).