dimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate

C18H18BrN2O9P — CID 156758275

IUPACdimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate
SMILESCOC(=O)C[C@H](NP(=O)(Oc1ccc(Br)cc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C18H18BrN2O9P/c1-27-17(22)11-16(18(23)28-2)20-31(26,29-14-7-3-12(19)4-8-14)30-15-9-5-13(6-10-15)21(24)25/h3-10,16H,11H2,1-2H3,(H,20,26)/t16-,31?/m0/s1
InChIKeyWNWNOXVFPOFEKV-YDIHDLSKSA-N
MW517.23 g/mol
LogP3.62
Rot. Bonds10

About dimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate

dimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate (PubChem CID 156758275) has the molecular formula C18H18BrN2O9P and a molecular weight of 517.23 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate
PubChem CID156758275
Molecular FormulaC18H18BrN2O9P
Molecular Weight517.23 g/mol
Exact Mass515.99
IUPAC Namedimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate
SMILESCOC(=O)C[C@H](NP(=O)(Oc1ccc(Br)cc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C18H18BrN2O9P/c1-27-17(22)11-16(18(23)28-2)20-31(26,29-14-7-3-12(19)4-8-14)30-15-9-5-13(6-10-15)21(24)25/h3-10,16H,11H2,1-2H3,(H,20,26)/t16-,31?/m0/s1
InChIKeyWNWNOXVFPOFEKV-YDIHDLSKSA-N
XLogP3.62
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.23
LogP ≤ 53.62
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

propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688293
[(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate
CID 118966296
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
propan-2-yl (2S)-2-[[(4-chlorophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688312
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792
2-(dimethylamino)ethyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315294
deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride
CID 159628951
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate (CID 156758275) is dimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate is COC(=O)C[C@H](NP(=O)(Oc1ccc(Br)cc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate?
The InChIKey is WNWNOXVFPOFEKV-YDIHDLSKSA-N. The full InChI is InChI=1S/C18H18BrN2O9P/c1-27-17(22)11-16(18(23)28-2)20-31(26,29-14-7-3-12(19)4-8-14)30-15-9-5-13(6-10-15)21(24)25/h3-10,16H,11H2,1-2H3,(H,20,26)/t16-,31?/m0/s1.
What are the key properties of dimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate?
dimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate has a molecular weight of 517.23 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate is sourced from PubChem (CID 156758275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).