2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid

C13H24N2O3 — CID 65265095

IUPAC2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
SMILESC=CCNC(=O)C(C)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-7-8-14-10(16)9(2)15-13(5,6)12(3,4)11(17)18/h7,9,15H,1,8H2,2-6H3,(H,14,16)(H,17,18)
InChIKeyDHZXUMGYNXSBTE-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.16
Rot. Bonds7

About 2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid

2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid (PubChem CID 65265095) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
PubChem CID65265095
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
SMILESC=CCNC(=O)C(C)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-7-8-14-10(16)9(2)15-13(5,6)12(3,4)11(17)18/h7,9,15H,1,8H2,2-6H3,(H,14,16)(H,17,18)
InChIKeyDHZXUMGYNXSBTE-UHFFFAOYSA-N
XLogP1.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid with MolForge

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Related Compounds

Methyl 2,2,3-trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoate
CID 129120073
2,2,3-Trimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
CID 129120074
(3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
CID 129120104
(2S)-3,3-dimethyl-2-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
CID 166766189
3-[[1-Oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
CID 43466742
3-Methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 43468251
3-Methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid
CID 43468324
2-[[2-[Bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468415
3-[Tert-butyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
CID 54925905
3-[Tert-butyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
CID 60834297
3-[[1-Oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid
CID 60840164
3-[[2-Oxo-2-(prop-2-enylamino)ethyl]-propan-2-ylamino]propanoic acid
CID 60840668

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid (CID 65265095) is 2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid is C=CCNC(=O)C(C)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
The InChIKey is DHZXUMGYNXSBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-7-8-14-10(16)9(2)15-13(5,6)12(3,4)11(17)18/h7,9,15H,1,8H2,2-6H3,(H,14,16)(H,17,18).
What are the key properties of 2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid?
2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid is sourced from PubChem (CID 65265095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).