(2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid

C8H16N2O2 — CID 59882216

IUPAC(2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(C)C[C@H](NC)C(=O)O
InChIInChI=1S/C8H16N2O2/c1-4-5-10(3)6-7(9-2)8(11)12/h4,7,9H,1,5-6H2,2-3H3,(H,11,12)/t7-/m0/s1
InChIKeyBXDMSBLZPNLZPY-ZETCQYMHSA-N
MW172.23 g/mol
LogP-0.22
Rot. Bonds6

About (2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid

(2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid (PubChem CID 59882216) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid
PubChem CID59882216
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(C)C[C@H](NC)C(=O)O
InChIInChI=1S/C8H16N2O2/c1-4-5-10(3)6-7(9-2)8(11)12/h4,7,9H,1,5-6H2,2-3H3,(H,11,12)/t7-/m0/s1
InChIKeyBXDMSBLZPNLZPY-ZETCQYMHSA-N
XLogP-0.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid?
The IUPAC name of (2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid (CID 59882216) is (2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid is C=CCN(C)C[C@H](NC)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid?
The InChIKey is BXDMSBLZPNLZPY-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-4-5-10(3)6-7(9-2)8(11)12/h4,7,9H,1,5-6H2,2-3H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid?
(2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid has a molecular weight of 172.23 g/mol, XLogP of -0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 59882216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).