[(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium

C12H25N3O4P+ — CID 172766904

IUPAC[(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium
SMILESCC(C)N(C(C)C)[P+](=O)[C@@](O)(OCCC#N)C(O)CN
InChIInChI=1S/C12H25N3O4P/c1-9(2)15(10(3)4)20(18)12(17,11(16)8-14)19-7-5-6-13/h9-11,16-17H,5,7-8,14H2,1-4H3/q+1/t11?,12-/m0/s1
InChIKeyVHBHKBQVZZOVPT-KIYNQFGBSA-N
MW306.32 g/mol
LogP0.74
Rot. Bonds9

About [(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium

[(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium (PubChem CID 172766904) has the molecular formula C12H25N3O4P+ and a molecular weight of 306.32 g/mol. Its IUPAC name is [(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium.

Molecular Properties

Compound Name[(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium
PubChem CID172766904
Molecular FormulaC12H25N3O4P+
Molecular Weight306.32 g/mol
Exact Mass306.16
IUPAC Name[(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium
SMILESCC(C)N(C(C)C)[P+](=O)[C@@](O)(OCCC#N)C(O)CN
InChIInChI=1S/C12H25N3O4P/c1-9(2)15(10(3)4)20(18)12(17,11(16)8-14)19-7-5-6-13/h9-11,16-17H,5,7-8,14H2,1-4H3/q+1/t11?,12-/m0/s1
InChIKeyVHBHKBQVZZOVPT-KIYNQFGBSA-N
XLogP0.74
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium
CID 172776811
3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile
CID 175400165
2-cyanoethoxy-[di(propan-2-yl)amino]-dihydroxyphosphanium
CID 57227834
3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile
CID 175760820
4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile
CID 88810442
1-amino-3-(2,2-dimethylpropoxy)-3-methylbutan-2-ol
CID 167261878
5-amino-N-(2-cyanoethyl)-N,4-dimethylpentanamide
CID 82017217
acetylene;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;ethane
CID 170710647
3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
CID 11346724
2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate
CID 88560404
N-chloro-(2-cyanoethoxy)-N-[di(propan-2-yl)amino]phosphonamidous acid
CID 54224854
1-amino-4-methyl-3-propan-2-ylpentane-2,3-diol
CID 19706253

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium?
The IUPAC name of [(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium (CID 172766904) is [(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium.
What is the SMILES notation for [(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium?
The canonical SMILES for [(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium is CC(C)N(C(C)C)[P+](=O)[C@@](O)(OCCC#N)C(O)CN.
What is the InChIKey of [(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium?
The InChIKey is VHBHKBQVZZOVPT-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H25N3O4P/c1-9(2)15(10(3)4)20(18)12(17,11(16)8-14)19-7-5-6-13/h9-11,16-17H,5,7-8,14H2,1-4H3/q+1/t11?,12-/m0/s1.
What are the key properties of [(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium?
[(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium has a molecular weight of 306.32 g/mol, XLogP of 0.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium is sourced from PubChem (CID 172766904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).