(2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid

C8H15NO2 — CID 174654544

IUPAC(2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid
SMILESC=C(C)CNC[C@H](C)C(=O)O
InChIInChI=1S/C8H15NO2/c1-6(2)4-9-5-7(3)8(10)11/h7,9H,1,4-5H2,2-3H3,(H,10,11)/t7-/m0/s1
InChIKeyQCIPYYOKUAPVSO-ZETCQYMHSA-N
MW157.21 g/mol
LogP0.87
Rot. Bonds5

About (2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid

(2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid (PubChem CID 174654544) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is (2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid
PubChem CID174654544
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name(2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid
SMILESC=C(C)CNC[C@H](C)C(=O)O
InChIInChI=1S/C8H15NO2/c1-6(2)4-9-5-7(3)8(10)11/h7,9H,1,4-5H2,2-3H3,(H,10,11)/t7-/m0/s1
InChIKeyQCIPYYOKUAPVSO-ZETCQYMHSA-N
XLogP0.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid?
The IUPAC name of (2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid (CID 174654544) is (2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid is C=C(C)CNC[C@H](C)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid?
The InChIKey is QCIPYYOKUAPVSO-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6(2)4-9-5-7(3)8(10)11/h7,9H,1,4-5H2,2-3H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid?
(2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid has a molecular weight of 157.21 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(2-methylprop-2-enylamino)propanoic acid is sourced from PubChem (CID 174654544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).