cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

C21H25N2O7P — CID 156835329

IUPACcyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](N[P@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCCCC1
InChIInChI=1S/C21H25N2O7P/c1-16(21(24)28-18-8-4-2-5-9-18)22-31(27,29-19-10-6-3-7-11-19)30-20-14-12-17(13-15-20)23(25)26/h3,6-7,10-16,18H,2,4-5,8-9H2,1H3,(H,22,27)/t16-,31-/m0/s1
InChIKeyPGRWHMKEPBPWKO-ZYSBOAIWSA-N
MW448.41 g/mol
LogP5.01
Rot. Bonds9

About cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 156835329) has the molecular formula C21H25N2O7P and a molecular weight of 448.41 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
PubChem CID156835329
Molecular FormulaC21H25N2O7P
Molecular Weight448.41 g/mol
Exact Mass448.14
IUPAC Namecyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](N[P@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCCCC1
InChIInChI=1S/C21H25N2O7P/c1-16(21(24)28-18-8-4-2-5-9-18)22-31(27,29-19-10-6-3-7-11-19)30-20-14-12-17(13-15-20)23(25)26/h3,6-7,10-16,18H,2,4-5,8-9H2,1H3,(H,22,27)/t16-,31-/m0/s1
InChIKeyPGRWHMKEPBPWKO-ZYSBOAIWSA-N
XLogP5.01
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.41
LogP ≤ 55.01
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

[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835301
cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride
CID 158785879
[(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835605
(1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166063117
(2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835309
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
cycloheptyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 59853405
(2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid
CID 166063088
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate
CID 175315244
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 156835329) is cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is C[C@H](N[P@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is PGRWHMKEPBPWKO-ZYSBOAIWSA-N. The full InChI is InChI=1S/C21H25N2O7P/c1-16(21(24)28-18-8-4-2-5-9-18)22-31(27,29-19-10-6-3-7-11-19)30-20-14-12-17(13-15-20)23(25)26/h3,6-7,10-16,18H,2,4-5,8-9H2,1H3,(H,22,27)/t16-,31-/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 448.41 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156835329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).