3-aminobutan-2-one;2-methyl-4-oxopentanoic acid

C10H19NO4 — CID 175849893

IUPAC3-aminobutan-2-one;2-methyl-4-oxopentanoic acid
SMILESCC(=O)C(C)N.CC(=O)CC(C)C(=O)O
InChIInChI=1S/C6H10O3.C4H9NO/c1-4(6(8)9)3-5(2)7;1-3(5)4(2)6/h4H,3H2,1-2H3,(H,8,9);3H,5H2,1-2H3
InChIKeyCBDMDGZELUDMTP-UHFFFAOYSA-N
MW217.26 g/mol
LogP0.61
Rot. Bonds4

About 3-aminobutan-2-one;2-methyl-4-oxopentanoic acid

3-aminobutan-2-one;2-methyl-4-oxopentanoic acid (PubChem CID 175849893) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 3-aminobutan-2-one;2-methyl-4-oxopentanoic acid.

Molecular Properties

Compound Name3-aminobutan-2-one;2-methyl-4-oxopentanoic acid
PubChem CID175849893
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name3-aminobutan-2-one;2-methyl-4-oxopentanoic acid
SMILESCC(=O)C(C)N.CC(=O)CC(C)C(=O)O
InChIInChI=1S/C6H10O3.C4H9NO/c1-4(6(8)9)3-5(2)7;1-3(5)4(2)6/h4H,3H2,1-2H3,(H,8,9);3H,5H2,1-2H3
InChIKeyCBDMDGZELUDMTP-UHFFFAOYSA-N
XLogP0.61
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
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3-(propan-2-ylamino)hexane-2,5-dione
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2,6-dimethyl-4-oxoheptanedioic acid
CID 19810818
(2S)-5-amino-2-methyl-4-oxopentanoic acid
CID 122518877
acetic acid;(2S)-2-aminopropanoic acid
CID 87112640
acetic acid;(2S)-2-aminopropanoic acid
CID 87950802
(2S)-2-aminopropanoic acid
CID 18446182
(2S)-2-aminopropanoic acid
CID 5950
(2R)-2-aminopropanoic acid
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CID 154929079

Frequently Asked Questions

What is the IUPAC name of 3-aminobutan-2-one;2-methyl-4-oxopentanoic acid?
The IUPAC name of 3-aminobutan-2-one;2-methyl-4-oxopentanoic acid (CID 175849893) is 3-aminobutan-2-one;2-methyl-4-oxopentanoic acid.
What is the SMILES notation for 3-aminobutan-2-one;2-methyl-4-oxopentanoic acid?
The canonical SMILES for 3-aminobutan-2-one;2-methyl-4-oxopentanoic acid is CC(=O)C(C)N.CC(=O)CC(C)C(=O)O.
What is the InChIKey of 3-aminobutan-2-one;2-methyl-4-oxopentanoic acid?
The InChIKey is CBDMDGZELUDMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C4H9NO/c1-4(6(8)9)3-5(2)7;1-3(5)4(2)6/h4H,3H2,1-2H3,(H,8,9);3H,5H2,1-2H3.
What are the key properties of 3-aminobutan-2-one;2-methyl-4-oxopentanoic acid?
3-aminobutan-2-one;2-methyl-4-oxopentanoic acid has a molecular weight of 217.26 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobutan-2-one;2-methyl-4-oxopentanoic acid is sourced from PubChem (CID 175849893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).