2-(dimethylamino)-4-(prop-2-enylamino)butanoic acid

C9H18N2O2 — CID 175097656

IUPAC2-(dimethylamino)-4-(prop-2-enylamino)butanoic acid
SMILESC=CCNCCC(C(=O)O)N(C)C
InChIInChI=1S/C9H18N2O2/c1-4-6-10-7-5-8(9(12)13)11(2)3/h4,8,10H,1,5-7H2,2-3H3,(H,12,13)
InChIKeyKEYYJMZGHNZAES-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.17
Rot. Bonds7

About 2-(dimethylamino)-4-(prop-2-enylamino)butanoic acid

2-(dimethylamino)-4-(prop-2-enylamino)butanoic acid (PubChem CID 175097656) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-(dimethylamino)-4-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name2-(dimethylamino)-4-(prop-2-enylamino)butanoic acid
PubChem CID175097656
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name2-(dimethylamino)-4-(prop-2-enylamino)butanoic acid
SMILESC=CCNCCC(C(=O)O)N(C)C
InChIInChI=1S/C9H18N2O2/c1-4-6-10-7-5-8(9(12)13)11(2)3/h4,8,10H,1,5-7H2,2-3H3,(H,12,13)
InChIKeyKEYYJMZGHNZAES-UHFFFAOYSA-N
XLogP0.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Amino-4-[[1-carboxy-3-[1-carboxyethyl(methyl)amino]propyl]amino]butanoic acid
CID 14134939
(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxyethyl]-methylamino]propyl]amino]butanoic acid
CID 14134940
2-(Prop-2-enylamino)butanoic acid
CID 16724039
4-Amino-2-(diethylamino)butanoic acid
CID 23009776
2-(Prop-2-enylamino)pentanoic acid
CID 43631655
2-Amino-4-(2-methylprop-2-enylamino)butanoic acid
CID 58112307
2-Amino-4-(2,5-dihydropyrrol-1-yl)butanoic acid
CID 69405467
4-Amino-2-[2-aminoethyl(prop-2-enyl)amino]butanoic acid
CID 87059533
(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid
CID 87413291
2-(Dimethylamino)pentanoic acid;prop-2-en-1-amine
CID 87749672
2-[Hydroxy(propyl)amino]butanoic acid;prop-2-en-1-amine
CID 87752682
2-[Hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid
CID 87752685

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-(prop-2-enylamino)butanoic acid?
The IUPAC name of 2-(dimethylamino)-4-(prop-2-enylamino)butanoic acid (CID 175097656) is 2-(dimethylamino)-4-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 2-(dimethylamino)-4-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 2-(dimethylamino)-4-(prop-2-enylamino)butanoic acid is C=CCNCCC(C(=O)O)N(C)C.
What is the InChIKey of 2-(dimethylamino)-4-(prop-2-enylamino)butanoic acid?
The InChIKey is KEYYJMZGHNZAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-4-6-10-7-5-8(9(12)13)11(2)3/h4,8,10H,1,5-7H2,2-3H3,(H,12,13).
What are the key properties of 2-(dimethylamino)-4-(prop-2-enylamino)butanoic acid?
2-(dimethylamino)-4-(prop-2-enylamino)butanoic acid has a molecular weight of 186.25 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 175097656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).