2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid

C12H20N2O4 — CID 82042242

IUPAC2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCC(=O)NC1CC1)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-7(2)11(12(17)18)14-10(16)6-5-9(15)13-8-3-4-8/h7-8,11H,3-6H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyKYXATMHBNPNBJF-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.27
Rot. Bonds7

About 2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid

2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 82042242) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid
PubChem CID82042242
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCC(=O)NC1CC1)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-7(2)11(12(17)18)14-10(16)6-5-9(15)13-8-3-4-8/h7-8,11H,3-6H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyKYXATMHBNPNBJF-UHFFFAOYSA-N
XLogP0.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
CID 79400813
2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 115729568
(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 119360526
(2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid
CID 119360684
N,N'-dicyclopropylbutanediamide
CID 5225156
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
3-methyl-2-[[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoic acid
CID 43468748
(2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
CID 92919705
(2R)-2-(cyclohexylcarbamoylamino)-3-methylbutanoic acid
CID 2050014
2-[[2-(cyclohexylamino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468322
(2R)-2-(3-cyclopentylsulfonylpropanoylamino)-3-methylbutanoic acid
CID 119368827
2-[3-(cyclopentanecarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 43354069

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 82042242) is 2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)CCC(=O)NC1CC1)C(=O)O.
What is the InChIKey of 2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is KYXATMHBNPNBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-7(2)11(12(17)18)14-10(16)6-5-9(15)13-8-3-4-8/h7-8,11H,3-6H2,1-2H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 82042242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).