(2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene

C14H29NO2 — CID 144562151

IUPAC(2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene
SMILESC=CC.CC.CC(C)C[C@H](N)C(=O)C1(C)CO1
InChIInChI=1S/C9H17NO2.C3H6.C2H6/c1-6(2)4-7(10)8(11)9(3)5-12-9;1-3-2;1-2/h6-7H,4-5,10H2,1-3H3;3H,1H2,2H3;1-2H3/t7-,9?;;/m0../s1
InChIKeyVNXFUDQVJWTQSA-UOOUTUCWSA-N
MW243.39 g/mol
LogP2.94
Rot. Bonds4

About (2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene

(2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene (PubChem CID 144562151) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene
PubChem CID144562151
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name(2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene
SMILESC=CC.CC.CC(C)C[C@H](N)C(=O)C1(C)CO1
InChIInChI=1S/C9H17NO2.C3H6.C2H6/c1-6(2)4-7(10)8(11)9(3)5-12-9;1-3-2;1-2/h6-7H,4-5,10H2,1-3H3;3H,1H2,2H3;1-2H3/t7-,9?;;/m0../s1
InChIKeyVNXFUDQVJWTQSA-UOOUTUCWSA-N
XLogP2.94
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene?
The IUPAC name of (2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene (CID 144562151) is (2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene.
What is the SMILES notation for (2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene?
The canonical SMILES for (2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene is C=CC.CC.CC(C)C[C@H](N)C(=O)C1(C)CO1.
What is the InChIKey of (2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene?
The InChIKey is VNXFUDQVJWTQSA-UOOUTUCWSA-N. The full InChI is InChI=1S/C9H17NO2.C3H6.C2H6/c1-6(2)4-7(10)8(11)9(3)5-12-9;1-3-2;1-2/h6-7H,4-5,10H2,1-3H3;3H,1H2,2H3;1-2H3/t7-,9?;;/m0../s1.
What are the key properties of (2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene?
(2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene has a molecular weight of 243.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene is sourced from PubChem (CID 144562151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).