2-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid

C12H22N2O3 — CID 62820257

IUPAC2-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid
SMILESC=CCNC(=O)C(C)N(CC)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-6-8-13-10(15)9(3)14(7-2)12(4,5)11(16)17/h6,9H,1,7-8H2,2-5H3,(H,13,15)(H,16,17)
InChIKeySTBWBHPGBJTGMH-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.86
Rot. Bonds7

About 2-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid

2-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid (PubChem CID 62820257) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid
PubChem CID62820257
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid
SMILESC=CCNC(=O)C(C)N(CC)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-6-8-13-10(15)9(3)14(7-2)12(4,5)11(16)17/h6,9H,1,7-8H2,2-5H3,(H,13,15)(H,16,17)
InChIKeySTBWBHPGBJTGMH-UHFFFAOYSA-N
XLogP0.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.86
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

t-Butyl-alanyl-l-alanine
CID 124158616
(2R)-2-[[(2R)-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid
CID 91053745
2-[[1-Oxo-1-(prop-2-enylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258845
3,3,3-Trifluoro-2-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
CID 79789416
2-[[2-[Bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790556
2-[[2-[Ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791161
3,3,3-Trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
CID 79791178
3,3,3-Trifluoro-2-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid
CID 79798059
2-[(2-Amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid
CID 79811716
2-methyl-2-[(3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 101340093
2-[2-(2-Methylprop-2-enoylamino)propanoylamino]propanoic acid
CID 20493958
1-Carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 22413876

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid (CID 62820257) is 2-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid is C=CCNC(=O)C(C)N(CC)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid?
The InChIKey is STBWBHPGBJTGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-6-8-13-10(15)9(3)14(7-2)12(4,5)11(16)17/h6,9H,1,7-8H2,2-5H3,(H,13,15)(H,16,17).
What are the key properties of 2-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid?
2-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62820257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).