3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile

C12H25N2O4P — CID 175760820

IUPAC3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile
SMILESCC(C)P(=O)(C(C)C)[C@@](O)(OCCC#N)C(N)CO
InChIInChI=1S/C12H25N2O4P/c1-9(2)19(17,10(3)4)12(16,11(14)8-15)18-7-5-6-13/h9-11,15-16H,5,7-8,14H2,1-4H3/t11?,12-/m0/s1
InChIKeyAGSARWQPQBYGDM-KIYNQFGBSA-N
MW292.32 g/mol
LogP1.06
Rot. Bonds8

About 3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile

3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile (PubChem CID 175760820) has the molecular formula C12H25N2O4P and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile.

Molecular Properties

Compound Name3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile
PubChem CID175760820
Molecular FormulaC12H25N2O4P
Molecular Weight292.32 g/mol
Exact Mass292.16
IUPAC Name3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile
SMILESCC(C)P(=O)(C(C)C)[C@@](O)(OCCC#N)C(N)CO
InChIInChI=1S/C12H25N2O4P/c1-9(2)19(17,10(3)4)12(16,11(14)8-15)18-7-5-6-13/h9-11,15-16H,5,7-8,14H2,1-4H3/t11?,12-/m0/s1
InChIKeyAGSARWQPQBYGDM-KIYNQFGBSA-N
XLogP1.06
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.06
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'}

Analyze 3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(aminomethyl)-1-[di(propan-2-yl)amino]phosphanyl-1,3-dihydroxypropoxy]propanenitrile
CID 175400165
[(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium
CID 172766904
[(1S)-6-amino-1-(2-cyanoethoxy)-1-hydroxy-2-(hydroxymethyl)hexyl]-[di(propan-2-yl)amino]-oxophosphanium
CID 172776811
3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
CID 11346724
2-diethoxyphosphoryl-3-methylbutanenitrile
CID 11031342
2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate
CID 88560404
3-methoxypropanenitrile
CID 161061289
3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile
CID 100946655
2-cyanoethyl acetate;ethane
CID 145130643
1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate
CID 88616819
2-cyanoethyl 2-formyloxypropanoate
CID 88550759
2-cyanoethyl 5-cyano-2,2-dimethylpentanoate
CID 88550008

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile?
The IUPAC name of 3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile (CID 175760820) is 3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile.
What is the SMILES notation for 3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile?
The canonical SMILES for 3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile is CC(C)P(=O)(C(C)C)[C@@](O)(OCCC#N)C(N)CO.
What is the InChIKey of 3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile?
The InChIKey is AGSARWQPQBYGDM-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H25N2O4P/c1-9(2)19(17,10(3)4)12(16,11(14)8-15)18-7-5-6-13/h9-11,15-16H,5,7-8,14H2,1-4H3/t11?,12-/m0/s1.
What are the key properties of 3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile?
3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile has a molecular weight of 292.32 g/mol, XLogP of 1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-amino-1-di(propan-2-yl)phosphoryl-1,3-dihydroxypropoxy]propanenitrile is sourced from PubChem (CID 175760820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).