propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate

C18H20BrN2O7P — CID 156688293

IUPACpropan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccc(Br)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20BrN2O7P/c1-12(2)26-18(22)13(3)20-29(25,27-16-8-4-14(19)5-9-16)28-17-10-6-15(7-11-17)21(23)24/h4-13H,1-3H3,(H,20,25)/t13-,29?/m0/s1
InChIKeyLBOXSNCRITXZTM-OOBPLEAZSA-N
MW487.24 g/mol
LogP4.85
Rot. Bonds9

About propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate (PubChem CID 156688293) has the molecular formula C18H20BrN2O7P and a molecular weight of 487.24 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
PubChem CID156688293
Molecular FormulaC18H20BrN2O7P
Molecular Weight487.24 g/mol
Exact Mass486.02
IUPAC Namepropan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccc(Br)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20BrN2O7P/c1-12(2)26-18(22)13(3)20-29(25,27-16-8-4-14(19)5-9-16)28-17-10-6-15(7-11-17)21(23)24/h4-13H,1-3H3,(H,20,25)/t13-,29?/m0/s1
InChIKeyLBOXSNCRITXZTM-OOBPLEAZSA-N
XLogP4.85
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.24
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chlorophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688312
propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 163215141
propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 174991134
dimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate
CID 156758275
propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156635379
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688295
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
propan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 56649062
3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 166731987

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate (CID 156688293) is propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccc(Br)cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The InChIKey is LBOXSNCRITXZTM-OOBPLEAZSA-N. The full InChI is InChI=1S/C18H20BrN2O7P/c1-12(2)26-18(22)13(3)20-29(25,27-16-8-4-14(19)5-9-16)28-17-10-6-15(7-11-17)21(23)24/h4-13H,1-3H3,(H,20,25)/t13-,29?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate has a molecular weight of 487.24 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 156688293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).