2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid

C13H22N2O3 — CID 82042130

IUPAC2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid
SMILESC=CCN(CC=C)CCCC(=O)NC(C)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-4-8-15(9-5-2)10-6-7-12(16)14-11(3)13(17)18/h4-5,11H,1-2,6-10H2,3H3,(H,14,16)(H,17,18)
InChIKeyOLVJAWKZYZHDKC-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.03
Rot. Bonds10

About 2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid

2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid (PubChem CID 82042130) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid
PubChem CID82042130
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid
SMILESC=CCN(CC=C)CCCC(=O)NC(C)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-4-8-15(9-5-2)10-6-7-12(16)14-11(3)13(17)18/h4-5,11H,1-2,6-10H2,3H3,(H,14,16)(H,17,18)
InChIKeyOLVJAWKZYZHDKC-UHFFFAOYSA-N
XLogP1.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207
5-[[(1R)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 143725442
2-[[3-oxo-3-(propan-2-ylamino)propyl]-prop-2-enylamino]acetic acid
CID 79277550
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid
CID 86588604
(2S)-2-(4-chlorobutanoylamino)propanoic acid
CID 18600219
2-(hexanoylamino)propanoic acid
CID 2828500
(2R)-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid
CID 79278714
(2S)-2-(3-hydroxypropanoylamino)propanoic acid
CID 126726083
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
[4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium
CID 102170838

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid?
The IUPAC name of 2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid (CID 82042130) is 2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid.
What is the SMILES notation for 2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid?
The canonical SMILES for 2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid is C=CCN(CC=C)CCCC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid?
The InChIKey is OLVJAWKZYZHDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-8-15(9-5-2)10-6-7-12(16)14-11(3)13(17)18/h4-5,11H,1-2,6-10H2,3H3,(H,14,16)(H,17,18).
What are the key properties of 2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid?
2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.03, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(prop-2-enyl)amino]butanoylamino]propanoic acid is sourced from PubChem (CID 82042130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).