(3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane

C19H36N4O7 — CID 160831653

IUPAC(3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane
SMILESC.C.C.C.[C-]#[15N+]C[C@@H](O)CC#N.[C-]#[15N+]C[C@@H](O)CC(=O)O.[C-]#[N+]C[C@H](O)CC(=O)O
InChIInChI=1S/C5H6N2O.2C5H7NO3.4CH4/c1-7-4-5(8)2-3-6;2*1-6-3-4(7)2-5(8)9;;;;/h5,8H,2,4H2;2*4,7H,2-3H2,(H,8,9);4*1H4/t5-;2*4-;;;;/m010..../s1/i7+1;;6+1;;;;
InChIKeySGWJQWYSUWGJTJ-BAHJXCIYSA-N
MW434.50 g/mol
LogP2.21
Rot. Bonds8

About (3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane

(3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane (PubChem CID 160831653) has the molecular formula C19H36N4O7 and a molecular weight of 434.50 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane
PubChem CID160831653
Molecular FormulaC19H36N4O7
Molecular Weight434.50 g/mol
Exact Mass434.25
IUPAC Name(3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane
SMILESC.C.C.C.[C-]#[15N+]C[C@@H](O)CC#N.[C-]#[15N+]C[C@@H](O)CC(=O)O.[C-]#[N+]C[C@H](O)CC(=O)O
InChIInChI=1S/C5H6N2O.2C5H7NO3.4CH4/c1-7-4-5(8)2-3-6;2*1-6-3-4(7)2-5(8)9;;;;/h5,8H,2,4H2;2*4,7H,2-3H2,(H,8,9);4*1H4/t5-;2*4-;;;;/m010..../s1/i7+1;;6+1;;;;
InChIKeySGWJQWYSUWGJTJ-BAHJXCIYSA-N
XLogP2.21
TPSA172.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane 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

(3S)-3-hydroxy-4-isocyanobutanoic acid
CID 58975435
3-hydroxy-4-isocyanobutanoic acid
CID 58040937
potassium;4-cyano-3-hydroxybutanoic acid;hydride
CID 173046665
4-hydroxy-5-isocyanopentan-2-one
CID 20736847
(Z,6S)-4,6-dihydroxy-7-isocyanohept-3-en-2-one
CID 157402016
3-hydroxypentanedi(15N)nitrile
CID 25240589
3-(isocyanomethyl)pentanedinitrile
CID 166506092
2-(isocyanomethyl)butanedinitrile
CID 167605832
1-cyano-3-isocyanopropan-2-olate
CID 58288801
(3R)-4-(18F)fluoro-3-hydroxybutanoic acid
CID 172854074
ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879
3,3-dicyanopropanoic acid
CID 22288491

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane?
The IUPAC name of (3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane (CID 160831653) is (3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane.
What is the SMILES notation for (3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane?
The canonical SMILES for (3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane is C.C.C.C.[C-]#[15N+]C[C@@H](O)CC#N.[C-]#[15N+]C[C@@H](O)CC(=O)O.[C-]#[N+]C[C@H](O)CC(=O)O.
What is the InChIKey of (3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane?
The InChIKey is SGWJQWYSUWGJTJ-BAHJXCIYSA-N. The full InChI is InChI=1S/C5H6N2O.2C5H7NO3.4CH4/c1-7-4-5(8)2-3-6;2*1-6-3-4(7)2-5(8)9;;;;/h5,8H,2,4H2;2*4,7H,2-3H2,(H,8,9);4*1H4/t5-;2*4-;;;;/m010..../s1/i7+1;;6+1;;;;.
What are the key properties of (3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane?
(3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane has a molecular weight of 434.50 g/mol, XLogP of 2.21, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-isocyanobutanoic acid;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanenitrile;(3S)-3-hydroxy-4-methanidylidyne(15N)azaniumylbutanoic acid;methane is sourced from PubChem (CID 160831653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).