azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid

C11H24N2O4 — CID 174638441

IUPACazane;butan-1-ol;2-isocyanato-4-methylpentanoic acid
SMILESCC(C)CC(N=C=O)C(=O)O.CCCCO.N
InChIInChI=1S/C7H11NO3.C4H10O.H3N/c1-5(2)3-6(7(10)11)8-4-9;1-2-3-4-5;/h5-6H,3H2,1-2H3,(H,10,11);5H,2-4H2,1H3;1H3
InChIKeyDBHANXQRGRBZGH-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.76
Rot. Bonds6

About azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid

azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid (PubChem CID 174638441) has the molecular formula C11H24N2O4 and a molecular weight of 248.32 g/mol. Its IUPAC name is azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid.

Molecular Properties

Compound Nameazane;butan-1-ol;2-isocyanato-4-methylpentanoic acid
PubChem CID174638441
Molecular FormulaC11H24N2O4
Molecular Weight248.32 g/mol
Exact Mass248.17
IUPAC Nameazane;butan-1-ol;2-isocyanato-4-methylpentanoic acid
SMILESCC(C)CC(N=C=O)C(=O)O.CCCCO.N
InChIInChI=1S/C7H11NO3.C4H10O.H3N/c1-5(2)3-6(7(10)11)8-4-9;1-2-3-4-5;/h5-6H,3H2,1-2H3,(H,10,11);5H,2-4H2,1H3;1H3
InChIKeyDBHANXQRGRBZGH-UHFFFAOYSA-N
XLogP1.76
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid 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

2-isocyanato-4-methylheptanoic acid
CID 53411176
2-isocyanato-4-methylsulfanylhexanoic acid
CID 57037762
butan-1-ol;ethanol;2-hydroxypropanoic acid
CID 158306418
butan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162268367
sodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate
CID 174885273
(2R)-2-isocyanato-4,4-dimethylpentanoic acid
CID 87772661
azane;butan-1-ol;2-hydroxyacetic acid
CID 173398964
ethyl 2-isocyanatohexanoate
CID 86762632
bis(2-methylpropanoic acid);propane-1,3-diol
CID 174945729
2-isocyanatobutanedioic acid
CID 18517516
prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate
CID 134915997
hexacosan-1-ol;2-hydroxypropanoic acid
CID 175494686

Frequently Asked Questions

What is the IUPAC name of azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid?
The IUPAC name of azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid (CID 174638441) is azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid.
What is the SMILES notation for azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid?
The canonical SMILES for azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid is CC(C)CC(N=C=O)C(=O)O.CCCCO.N.
What is the InChIKey of azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid?
The InChIKey is DBHANXQRGRBZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3.C4H10O.H3N/c1-5(2)3-6(7(10)11)8-4-9;1-2-3-4-5;/h5-6H,3H2,1-2H3,(H,10,11);5H,2-4H2,1H3;1H3.
What are the key properties of azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid?
azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid has a molecular weight of 248.32 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid is sourced from PubChem (CID 174638441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).