(2S)-2-amino-3-methylbutanoyl isocyanide

C6H10N2O — CID 177043887

IUPAC(2S)-2-amino-3-methylbutanoyl isocyanide
SMILES[C-]#[N+]C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C6H10N2O/c1-4(2)5(7)6(9)8-3/h4-5H,7H2,1-2H3/t5-/m0/s1
InChIKeyQHVAITDETUOFAM-YFKPBYRVSA-N
MW126.16 g/mol
LogP0.42
Rot. Bonds2

About (2S)-2-amino-3-methylbutanoyl isocyanide

(2S)-2-amino-3-methylbutanoyl isocyanide (PubChem CID 177043887) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoyl isocyanide.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoyl isocyanide
PubChem CID177043887
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name(2S)-2-amino-3-methylbutanoyl isocyanide
SMILES[C-]#[N+]C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C6H10N2O/c1-4(2)5(7)6(9)8-3/h4-5H,7H2,1-2H3/t5-/m0/s1
InChIKeyQHVAITDETUOFAM-YFKPBYRVSA-N
XLogP0.42
TPSA47.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
2,3-dihydroxybutanoyl isocyanide;hydrate
CID 141209144
2-amino-3-methylbutanoate
CID 5460778
2-amino-3-methylbutanoic acid;vanadium
CID 175123177
tris((2S)-2-amino-3-methylbutanoic acid);chromium
CID 156700513
bis((2S)-2-amino-3-methylbutanoic acid);sulfane
CID 87598201
silver 2-amino-3-methylbutanoic acid
CID 19021116
iodomethyl (2S)-2-amino-3-methylbutanoate
CID 141352500
amino (2R)-2-amino-3-methylbutanoate
CID 135308017
2-amino-3-methylbutanoic acid;zinc;dihydrate
CID 175445851
magnesium;(2S)-2-amino-3-methylbutanoic acid;dichloride
CID 159678853
bismuth tris(2-amino-3-methylbutanoate)
CID 173224363

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoyl isocyanide?
The IUPAC name of (2S)-2-amino-3-methylbutanoyl isocyanide (CID 177043887) is (2S)-2-amino-3-methylbutanoyl isocyanide.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoyl isocyanide?
The canonical SMILES for (2S)-2-amino-3-methylbutanoyl isocyanide is [C-]#[N+]C(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-3-methylbutanoyl isocyanide?
The InChIKey is QHVAITDETUOFAM-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H10N2O/c1-4(2)5(7)6(9)8-3/h4-5H,7H2,1-2H3/t5-/m0/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoyl isocyanide?
(2S)-2-amino-3-methylbutanoyl isocyanide has a molecular weight of 126.16 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoyl isocyanide is sourced from PubChem (CID 177043887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).