3-[propan-2-yl(prop-2-enyl)amino]propanoic acid

C9H17NO2 — CID 60839148

IUPAC3-[propan-2-yl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(CCC(=O)O)C(C)C
InChIInChI=1S/C9H17NO2/c1-4-6-10(8(2)3)7-5-9(11)12/h4,8H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyVIQMKNWCGXEEDU-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.36
Rot. Bonds6

About 3-[propan-2-yl(prop-2-enyl)amino]propanoic acid

3-[propan-2-yl(prop-2-enyl)amino]propanoic acid (PubChem CID 60839148) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-[propan-2-yl(prop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl(prop-2-enyl)amino]propanoic acid
PubChem CID60839148
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-[propan-2-yl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(CCC(=O)O)C(C)C
InChIInChI=1S/C9H17NO2/c1-4-6-10(8(2)3)7-5-9(11)12/h4,8H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyVIQMKNWCGXEEDU-UHFFFAOYSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diallyl-3-aminopropionic acid methyl ester
CID 11423962
2,2-Difluoro-3-[(prop-2-en-1-yl)(propan-2-yl)amino]propanoic acid
CID 165462084
3-[Ethyl(prop-2-en-1-yl)amino]-2,2-difluoropropanoic acid
CID 165466715
2,2-Difluoro-3-[(prop-2-en-1-yl)(propyl)amino]propanoic acid
CID 165745376
3-(1,2,2-Triallylhydrazino)propanoic acid
CID 3375557
N,N-Diallyl-3-aminopropionic acid
CID 14382127
3-[Methyl(prop-2-enyl)amino]propanoic acid
CID 17902725
3-[2-Carboxyethyl(prop-2-enyl)amino]propanoic acid
CID 53684534
3-[Ethyl(prop-2-enyl)amino]propanoic acid
CID 61010341
3-[Bis(prop-2-enyl)amino]butanoic acid
CID 62254005
Methyl 3-[bis(prop-2-enyl)amino]butanoate
CID 62254170
3-[Bis(prop-2-enyl)amino]-2-methylpropanoic acid
CID 62254171

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(prop-2-enyl)amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl(prop-2-enyl)amino]propanoic acid (CID 60839148) is 3-[propan-2-yl(prop-2-enyl)amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl(prop-2-enyl)amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl(prop-2-enyl)amino]propanoic acid is C=CCN(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[propan-2-yl(prop-2-enyl)amino]propanoic acid?
The InChIKey is VIQMKNWCGXEEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6-10(8(2)3)7-5-9(11)12/h4,8H,1,5-7H2,2-3H3,(H,11,12).
What are the key properties of 3-[propan-2-yl(prop-2-enyl)amino]propanoic acid?
3-[propan-2-yl(prop-2-enyl)amino]propanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(prop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 60839148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).