4-[butan-2-yl(ethyl)amino]-2,3-dimethyl-4-oxobutanoic acid

C12H23NO3 — CID 103495920

IUPAC4-[butan-2-yl(ethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCCC(C)N(CC)C(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-6-8(3)13(7-2)11(14)9(4)10(5)12(15)16/h8-10H,6-7H2,1-5H3,(H,15,16)
InChIKeyXHFVYVONZJABSX-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.99
Rot. Bonds6

About 4-[butan-2-yl(ethyl)amino]-2,3-dimethyl-4-oxobutanoic acid

4-[butan-2-yl(ethyl)amino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103495920) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-[butan-2-yl(ethyl)amino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[butan-2-yl(ethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103495920
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-[butan-2-yl(ethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCCC(C)N(CC)C(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-6-8(3)13(7-2)11(14)9(4)10(5)12(15)16/h8-10H,6-7H2,1-5H3,(H,15,16)
InChIKeyXHFVYVONZJABSX-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[ethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103495906
2,3-dimethyl-4-[methyl(2-methylbutyl)amino]-4-oxobutanoic acid
CID 103495923
N-butan-2-yl-N-ethylcarbamoyl bromide
CID 140982150
(2R)-2-amino-N-butan-2-yl-N-ethyl-4-methylpentanamide
CID 104902610
4-[ethyl(prop-2-enyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103499014
5-amino-N-butan-2-yl-N-ethyl-2-methylpentanamide
CID 104683623
3-[butan-2-yl(2-methylpropanoyl)amino]-2-methylpropanoic acid
CID 82323658
4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497775
(2S,3S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61199474
2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61197961
2-(azetidin-3-yl)-N-butan-2-yl-N-ethylpropanamide
CID 116674787
(2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61197208

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(ethyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[butan-2-yl(ethyl)amino]-2,3-dimethyl-4-oxobutanoic acid (CID 103495920) is 4-[butan-2-yl(ethyl)amino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[butan-2-yl(ethyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[butan-2-yl(ethyl)amino]-2,3-dimethyl-4-oxobutanoic acid is CCC(C)N(CC)C(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 4-[butan-2-yl(ethyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is XHFVYVONZJABSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-8(3)13(7-2)11(14)9(4)10(5)12(15)16/h8-10H,6-7H2,1-5H3,(H,15,16).
What are the key properties of 4-[butan-2-yl(ethyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
4-[butan-2-yl(ethyl)amino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(ethyl)amino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103495920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).