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

C14H21N2O7P — CID 156635379

IUPACpropan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate
SMILESCOCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N2O7P/c1-10(2)22-14(17)11(3)15-24(20,9-21-4)23-13-7-5-12(6-8-13)16(18)19/h5-8,10-11H,9H2,1-4H3,(H,15,20)/t11-,24?/m0/s1
InChIKeyPZGPBZWNLCNAQA-GNDHZGTQSA-N
MW360.30 g/mol
LogP2.70
Rot. Bonds9

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

propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate (PubChem CID 156635379) has the molecular formula C14H21N2O7P and a molecular weight of 360.30 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate
PubChem CID156635379
Molecular FormulaC14H21N2O7P
Molecular Weight360.30 g/mol
Exact Mass360.11
IUPAC Namepropan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate
SMILESCOCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N2O7P/c1-10(2)22-14(17)11(3)15-24(20,9-21-4)23-13-7-5-12(6-8-13)16(18)19/h5-8,10-11H,9H2,1-4H3,(H,15,20)/t11-,24?/m0/s1
InChIKeyPZGPBZWNLCNAQA-GNDHZGTQSA-N
XLogP2.70
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 52.70
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-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688293
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
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688295
propan-2-yl 2-[[3-methylbutan-2-yloxymethyl(phenoxy)phosphoryl]amino]propanoate
CID 118967597
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
CID 14150716
ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 58664005
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate
CID 123227091

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate (CID 156635379) is propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate is COCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The InChIKey is PZGPBZWNLCNAQA-GNDHZGTQSA-N. The full InChI is InChI=1S/C14H21N2O7P/c1-10(2)22-14(17)11(3)15-24(20,9-21-4)23-13-7-5-12(6-8-13)16(18)19/h5-8,10-11H,9H2,1-4H3,(H,15,20)/t11-,24?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate has a molecular weight of 360.30 g/mol, XLogP of 2.70, 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-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 156635379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).