2-(dimethylamino)-3-(prop-2-enylamino)butanoic acid

C9H18N2O2 — CID 175097657

IUPAC2-(dimethylamino)-3-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(C)C(C(=O)O)N(C)C
InChIInChI=1S/C9H18N2O2/c1-5-6-10-7(2)8(9(12)13)11(3)4/h5,7-8,10H,1,6H2,2-4H3,(H,12,13)
InChIKeyVZRKZWOHTTVUSU-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.17
Rot. Bonds6

About 2-(dimethylamino)-3-(prop-2-enylamino)butanoic acid

2-(dimethylamino)-3-(prop-2-enylamino)butanoic acid (PubChem CID 175097657) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-(dimethylamino)-3-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name2-(dimethylamino)-3-(prop-2-enylamino)butanoic acid
PubChem CID175097657
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name2-(dimethylamino)-3-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(C)C(C(=O)O)N(C)C
InChIInChI=1S/C9H18N2O2/c1-5-6-10-7(2)8(9(12)13)11(3)4/h5,7-8,10H,1,6H2,2-4H3,(H,12,13)
InChIKeyVZRKZWOHTTVUSU-UHFFFAOYSA-N
XLogP0.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.17
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 2-(dimethylamino)-3-(prop-2-enylamino)butanoic acid?
The IUPAC name of 2-(dimethylamino)-3-(prop-2-enylamino)butanoic acid (CID 175097657) is 2-(dimethylamino)-3-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 2-(dimethylamino)-3-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 2-(dimethylamino)-3-(prop-2-enylamino)butanoic acid is C=CCNC(C)C(C(=O)O)N(C)C.
What is the InChIKey of 2-(dimethylamino)-3-(prop-2-enylamino)butanoic acid?
The InChIKey is VZRKZWOHTTVUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-5-6-10-7(2)8(9(12)13)11(3)4/h5,7-8,10H,1,6H2,2-4H3,(H,12,13).
What are the key properties of 2-(dimethylamino)-3-(prop-2-enylamino)butanoic acid?
2-(dimethylamino)-3-(prop-2-enylamino)butanoic acid has a molecular weight of 186.25 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-3-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 175097657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).