propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate

C19H22NO7P — CID 123227091

IUPACpropan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate
SMILESCC(C)OC(=O)[C@@H](C)C[P@@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22NO7P/c1-14(2)25-19(21)15(3)13-28(24,26-17-7-5-4-6-8-17)27-18-11-9-16(10-12-18)20(22)23/h4-12,14-15H,13H2,1-3H3/t15-,28+/m0/s1
InChIKeyKGQAHTJFDFFVSD-OHZJNBGDSA-N
MW407.36 g/mol
LogP4.83
Rot. Bonds9

About propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate

propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate (PubChem CID 123227091) has the molecular formula C19H22NO7P and a molecular weight of 407.36 g/mol. Its IUPAC name is propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate
PubChem CID123227091
Molecular FormulaC19H22NO7P
Molecular Weight407.36 g/mol
Exact Mass407.11
IUPAC Namepropan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate
SMILESCC(C)OC(=O)[C@@H](C)C[P@@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22NO7P/c1-14(2)25-19(21)15(3)13-28(24,26-17-7-5-4-6-8-17)27-18-11-9-16(10-12-18)20(22)23/h4-12,14-15H,13H2,1-3H3/t15-,28+/m0/s1
InChIKeyKGQAHTJFDFFVSD-OHZJNBGDSA-N
XLogP4.83
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 54.83
H-Bond Donors ≤ 50
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

(4-nitrophenyl) phenyl propan-2-yl phosphate
CID 11393558
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
propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688293
propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156635379
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 166731987
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
[(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate
CID 118966296
propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 163215141
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate?
The IUPAC name of propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate (CID 123227091) is propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate is CC(C)OC(=O)[C@@H](C)C[P@@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate?
The InChIKey is KGQAHTJFDFFVSD-OHZJNBGDSA-N. The full InChI is InChI=1S/C19H22NO7P/c1-14(2)25-19(21)15(3)13-28(24,26-17-7-5-4-6-8-17)27-18-11-9-16(10-12-18)20(22)23/h4-12,14-15H,13H2,1-3H3/t15-,28+/m0/s1.
What are the key properties of propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate?
propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate has a molecular weight of 407.36 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate is sourced from PubChem (CID 123227091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).