cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride

C33H43Cl3N4O13P2 — CID 158785879

IUPACcyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride
SMILESCP(=O)(Cl)Cl.C[C@H](N)C(=O)OC1CCC1.C[C@H](NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCC1.Cl.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C19H21N2O7P.C7H13NO2.C6H5NO3.CH3Cl2OP.ClH/c1-14(19(22)26-16-8-5-9-16)20-29(25,27-17-6-3-2-4-7-17)28-18-12-10-15(11-13-18)21(23)24;1-5(8)7(9)10-6-3-2-4-6;8-6-3-1-5(2-4-6)7(9)10;1-5(2,3)4;/h2-4,6-7,10-14,16H,5,8-9H2,1H3,(H,20,25);5-6H,2-4,8H2,1H3;1-4,8H;1H3;1H/t14-,29?;5-;;;/m00.../s1
InChIKeyLGTFLIRNNALWIY-HDEDBCFCSA-N
MW872.03 g/mol
LogP8.67
Rot. Bonds12

About cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride

cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride (PubChem CID 158785879) has the molecular formula C33H43Cl3N4O13P2 and a molecular weight of 872.03 g/mol. Its IUPAC name is cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride.

Molecular Properties

Compound Namecyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride
PubChem CID158785879
Molecular FormulaC33H43Cl3N4O13P2
Molecular Weight872.03 g/mol
Exact Mass870.14
IUPAC Namecyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride
SMILESCP(=O)(Cl)Cl.C[C@H](N)C(=O)OC1CCC1.C[C@H](NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCC1.Cl.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C19H21N2O7P.C7H13NO2.C6H5NO3.CH3Cl2OP.ClH/c1-14(19(22)26-16-8-5-9-16)20-29(25,27-17-6-3-2-4-7-17)28-18-12-10-15(11-13-18)21(23)24;1-5(8)7(9)10-6-3-2-4-6;8-6-3-1-5(2-4-6)7(9)10;1-5(2,3)4;/h2-4,6-7,10-14,16H,5,8-9H2,1H3,(H,20,25);5-6H,2-4,8H2,1H3;1-4,8H;1H3;1H/t14-,29?;5-;;;/m00.../s1
InChIKeyLGTFLIRNNALWIY-HDEDBCFCSA-N
XLogP8.67
TPSA249.76 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.03
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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

cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835329
[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835301
[(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
cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 72517256
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098

Frequently Asked Questions

What is the IUPAC name of cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride?
The IUPAC name of cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride (CID 158785879) is cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride.
What is the SMILES notation for cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride?
The canonical SMILES for cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride is CP(=O)(Cl)Cl.C[C@H](N)C(=O)OC1CCC1.C[C@H](NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCC1.Cl.O=[N+]([O-])c1ccc(O)cc1.
What is the InChIKey of cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride?
The InChIKey is LGTFLIRNNALWIY-HDEDBCFCSA-N. The full InChI is InChI=1S/C19H21N2O7P.C7H13NO2.C6H5NO3.CH3Cl2OP.ClH/c1-14(19(22)26-16-8-5-9-16)20-29(25,27-17-6-3-2-4-7-17)28-18-12-10-15(11-13-18)21(23)24;1-5(8)7(9)10-6-3-2-4-6;8-6-3-1-5(2-4-6)7(9)10;1-5(2,3)4;/h2-4,6-7,10-14,16H,5,8-9H2,1H3,(H,20,25);5-6H,2-4,8H2,1H3;1-4,8H;1H3;1H/t14-,29?;5-;;;/m00.../s1.
What are the key properties of cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride?
cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride has a molecular weight of 872.03 g/mol, XLogP of 8.67, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride is sourced from PubChem (CID 158785879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).