propan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

C18H21N2O7P — CID 56649062

IUPACpropan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N2O7P/c1-13(2)25-18(21)14(3)19-28(24,26-15-9-5-4-6-10-15)27-17-12-8-7-11-16(17)20(22)23/h4-14H,1-3H3,(H,19,24)/t14-,28?/m0/s1
InChIKeyQLXAPSAQXILSKM-DCXKMBIZSA-N
MW408.35 g/mol
LogP4.09
Rot. Bonds9

About propan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 56649062) has the molecular formula C18H21N2O7P and a molecular weight of 408.35 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
PubChem CID56649062
Molecular FormulaC18H21N2O7P
Molecular Weight408.35 g/mol
Exact Mass408.11
IUPAC Namepropan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N2O7P/c1-13(2)25-18(21)14(3)19-28(24,26-15-9-5-4-6-10-15)27-17-12-8-7-11-16(17)20(22)23/h4-14H,1-3H3,(H,19,24)/t14-,28?/m0/s1
InChIKeyQLXAPSAQXILSKM-DCXKMBIZSA-N
XLogP4.09
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 54.09
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-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl (2S)-2-[[(4-chlorophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688312
propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688293
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
propan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 145103905
propan-2-yl (2S)-2-[[[4-[methoxy(oxido)amino]phenoxy]-phenoxyphosphoryl]amino]propanoate
CID 163846181
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 56649062) is propan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is QLXAPSAQXILSKM-DCXKMBIZSA-N. The full InChI is InChI=1S/C18H21N2O7P/c1-13(2)25-18(21)14(3)19-28(24,26-15-9-5-4-6-10-15)27-17-12-8-7-11-16(17)20(22)23/h4-14H,1-3H3,(H,19,24)/t14-,28?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 408.35 g/mol, XLogP of 4.09, 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-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 56649062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).