methyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate

C19H30N3O8P — CID 156835206

IUPACmethyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H30N3O8P/c1-6-15(7-2)12-29-19(24)14(4)21-31(27,20-13(3)18(23)28-5)30-17-10-8-16(9-11-17)22(25)26/h8-11,13-15H,6-7,12H2,1-5H3,(H2,20,21,27)/t13-,14-,31?/m0/s1
InChIKeyOLSVGVTYIHTZLX-ASXYJLNVSA-N
MW459.44 g/mol
LogP3.19
Rot. Bonds13

About methyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate

methyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate (PubChem CID 156835206) has the molecular formula C19H30N3O8P and a molecular weight of 459.44 g/mol. Its IUPAC name is methyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate
PubChem CID156835206
Molecular FormulaC19H30N3O8P
Molecular Weight459.44 g/mol
Exact Mass459.18
IUPAC Namemethyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H30N3O8P/c1-6-15(7-2)12-29-19(24)14(4)21-31(27,20-13(3)18(23)28-5)30-17-10-8-16(9-11-17)22(25)26/h8-11,13-15H,6-7,12H2,1-5H3,(H2,20,21,27)/t13-,14-,31?/m0/s1
InChIKeyOLSVGVTYIHTZLX-ASXYJLNVSA-N
XLogP3.19
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 58664005
ethane;[2-(2-ethylbutoxy)-2-oxoethyl]azanium;2-ethylbutyl 2-[[[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-(4-nitrophenoxy)phosphoryl]amino]acetate;chloride
CID 167656812
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
[(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate
CID 118966296
propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156635379
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792
2-(dimethylamino)ethyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315294
dimethyl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]butanedioate
CID 156758275
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate (CID 156835206) is methyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OC)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The InChIKey is OLSVGVTYIHTZLX-ASXYJLNVSA-N. The full InChI is InChI=1S/C19H30N3O8P/c1-6-15(7-2)12-29-19(24)14(4)21-31(27,20-13(3)18(23)28-5)30-17-10-8-16(9-11-17)22(25)26/h8-11,13-15H,6-7,12H2,1-5H3,(H2,20,21,27)/t13-,14-,31?/m0/s1.
What are the key properties of methyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate?
methyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate has a molecular weight of 459.44 g/mol, XLogP of 3.19, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 156835206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).