(2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid

C10H18N2O3 — CID 170063644

IUPAC(2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)[C@H](CN(C)C(=O)[C@@H]1CN1)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-6(2)7(10(14)15)5-12(3)9(13)8-4-11-8/h6-8,11H,4-5H2,1-3H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyOCJOTNGJSQGXER-YUMQZZPRSA-N
MW214.26 g/mol
LogP-0.23
Rot. Bonds5

About (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid

(2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid (PubChem CID 170063644) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid
PubChem CID170063644
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name(2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)[C@H](CN(C)C(=O)[C@@H]1CN1)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-6(2)7(10(14)15)5-12(3)9(13)8-4-11-8/h6-8,11H,4-5H2,1-3H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyOCJOTNGJSQGXER-YUMQZZPRSA-N
XLogP-0.23
TPSA79.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxypropyl)-4-methoxy-N-methylpyrrolidine-2-carboxamide
CID 62335262
(2R,4S)-N-(2,2-difluoroethyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 120553005
(2S)-N-methyl-N-pentylaziridine-2-carboxamide
CID 170218604
2-methyl-3-[methyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
CID 83192789
2-[[2-cyclobutylethyl(methyl)amino]methyl]-3-methylbutanoic acid
CID 115250462
N-(2-hydroxy-2-methylpropyl)-N,5-dimethylpiperazine-2-carboxamide
CID 79377571
N,6-dimethyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 43272321
methyl 2-methyl-3-[methyl(pyrrolidine-2-carbonyl)amino]propanoate
CID 60963906
N-(2-amino-2-oxoethyl)-N,5-dimethylpiperazine-2-carboxamide
CID 63103311
2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid
CID 110837236
2-[(4-hydroxypyrrolidine-2-carbonyl)-methylamino]propanoic acid
CID 62639278
(2R)-N-(2,2-difluoroethyl)-N-methylpiperidine-2-carboxamide
CID 103809890

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid (CID 170063644) is (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid is CC(C)[C@H](CN(C)C(=O)[C@@H]1CN1)C(=O)O.
What is the InChIKey of (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid?
The InChIKey is OCJOTNGJSQGXER-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-6(2)7(10(14)15)5-12(3)9(13)8-4-11-8/h6-8,11H,4-5H2,1-3H3,(H,14,15)/t7-,8-/m0/s1.
What are the key properties of (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid?
(2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid has a molecular weight of 214.26 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(2S)-aziridine-2-carbonyl]-methylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 170063644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).