3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid

C13H24N2O3 — CID 60834297

IUPAC3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
SMILESC=CCNC(=O)C(C)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-6-8-14-12(18)10(2)15(13(3,4)5)9-7-11(16)17/h6,10H,1,7-9H2,2-5H3,(H,14,18)(H,16,17)
InChIKeyXUTIFMZZZRYMSI-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.25
Rot. Bonds7

About 3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid

3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid (PubChem CID 60834297) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
PubChem CID60834297
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
SMILESC=CCNC(=O)C(C)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-6-8-14-12(18)10(2)15(13(3,4)5)9-7-11(16)17/h6,10H,1,7-9H2,2-5H3,(H,14,18)(H,16,17)
InChIKeyXUTIFMZZZRYMSI-UHFFFAOYSA-N
XLogP1.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[Bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790556
3,3,3-Trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
CID 79791178
3-[[2-[2-Methylpropyl(propan-2-yl)amino]acetyl]amino]propanoic acid
CID 23588175
(2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid
CID 59882216
tert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid
CID 87210433
3-Aminopropanoic acid;2-(prop-2-enylamino)propanamide
CID 87492445
3-Aminopropanoic acid;2-(prop-2-enylamino)acetamide
CID 87493983
3-[2-(2-Aminopropylamino)propyl-prop-2-enylamino]propanoic acid
CID 88654556
3-[2-Aminopropyl(prop-2-enyl)amino]propanoic acid
CID 88654867
2-Carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium
CID 118695369
3-[2-(Dimethylamino)propanoylamino]propanoic acid
CID 126638716
3-[2-(Propanoylamino)pent-4-enoylamino]propanoic acid
CID 129260437

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid (CID 60834297) is 3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid is C=CCNC(=O)C(C)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
The InChIKey is XUTIFMZZZRYMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-6-8-14-12(18)10(2)15(13(3,4)5)9-7-11(16)17/h6,10H,1,7-9H2,2-5H3,(H,14,18)(H,16,17).
What are the key properties of 3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid is sourced from PubChem (CID 60834297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).