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

C31H47N2O7P — CID 156835415

IUPAChexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H47N2O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-38-31(34)27(2)32-41(37,39-29-20-17-16-18-21-29)40-30-24-22-28(23-25-30)33(35)36/h16-18,20-25,27H,3-15,19,26H2,1-2H3,(H,32,37)/t27-,41?/m0/s1
InChIKeyOQIYKFKLVXVXDG-VNFCCXQASA-N
MW590.70 g/mol
LogP9.16
Rot. Bonds23

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

hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 156835415) has the molecular formula C31H47N2O7P and a molecular weight of 590.70 g/mol. Its IUPAC name is hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namehexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
PubChem CID156835415
Molecular FormulaC31H47N2O7P
Molecular Weight590.70 g/mol
Exact Mass590.31
IUPAC Namehexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H47N2O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-38-31(34)27(2)32-41(37,39-29-20-17-16-18-21-29)40-30-24-22-28(23-25-30)33(35)36/h16-18,20-25,27H,3-15,19,26H2,1-2H3,(H,32,37)/t27-,41?/m0/s1
InChIKeyOQIYKFKLVXVXDG-VNFCCXQASA-N
XLogP9.16
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
(3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315195
3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792
2-(dimethylamino)ethyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315294
propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 174991134
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741384
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817

Frequently Asked Questions

What is the IUPAC name of hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 156835415) is hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is CCCCCCCCCCCCCCCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is OQIYKFKLVXVXDG-VNFCCXQASA-N. The full InChI is InChI=1S/C31H47N2O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-38-31(34)27(2)32-41(37,39-29-20-17-16-18-21-29)40-30-24-22-28(23-25-30)33(35)36/h16-18,20-25,27H,3-15,19,26H2,1-2H3,(H,32,37)/t27-,41?/m0/s1.
What are the key properties of hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 590.70 g/mol, XLogP of 9.16, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156835415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).