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

C20H23N2O7P — CID 166063088

IUPAC(2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid
SMILESO=C(O)[C@@H](NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C20H23N2O7P/c23-20(24)19(15-7-3-1-4-8-15)21-30(27,28-17-9-5-2-6-10-17)29-18-13-11-16(12-14-18)22(25)26/h2,5-6,9-15,19H,1,3-4,7-8H2,(H,21,27)(H,23,24)/t19-,30?/m0/s1
InChIKeyOSEJYNGBWYOQFX-QUZMYUOTSA-N
MW434.39 g/mol
LogP4.78
Rot. Bonds9

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

(2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid (PubChem CID 166063088) has the molecular formula C20H23N2O7P and a molecular weight of 434.39 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid
PubChem CID166063088
Molecular FormulaC20H23N2O7P
Molecular Weight434.39 g/mol
Exact Mass434.12
IUPAC Name(2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid
SMILESO=C(O)[C@@H](NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C20H23N2O7P/c23-20(24)19(15-7-3-1-4-8-15)21-30(27,28-17-9-5-2-6-10-17)29-18-13-11-16(12-14-18)22(25)26/h2,5-6,9-15,19H,1,3-4,7-8H2,(H,21,27)(H,23,24)/t19-,30?/m0/s1
InChIKeyOSEJYNGBWYOQFX-QUZMYUOTSA-N
XLogP4.78
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate
CID 175315244
cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835329
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
[[(4-nitrophenoxy)-phenoxyphosphoryl]amino] cyclopropanecarboxylate
CID 175315225
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 18954401
[(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
[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835301
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
(2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid
CID 69350044

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid (CID 166063088) is (2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid is O=C(O)[C@@H](NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid?
The InChIKey is OSEJYNGBWYOQFX-QUZMYUOTSA-N. The full InChI is InChI=1S/C20H23N2O7P/c23-20(24)19(15-7-3-1-4-8-15)21-30(27,28-17-9-5-2-6-10-17)29-18-13-11-16(12-14-18)22(25)26/h2,5-6,9-15,19H,1,3-4,7-8H2,(H,21,27)(H,23,24)/t19-,30?/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid has a molecular weight of 434.39 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid is sourced from PubChem (CID 166063088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).