2-acetyl-2-amino-3-methylbutanoic acid

C7H13NO3 — CID 18917748

IUPAC2-acetyl-2-amino-3-methylbutanoic acid
SMILESCC(=O)C(N)(C(=O)O)C(C)C
InChIInChI=1S/C7H13NO3/c1-4(2)7(8,5(3)9)6(10)11/h4H,8H2,1-3H3,(H,10,11)
InChIKeyYVMQUKRIBMGNLR-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.01
Rot. Bonds3

About 2-acetyl-2-amino-3-methylbutanoic acid

2-acetyl-2-amino-3-methylbutanoic acid (PubChem CID 18917748) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 2-acetyl-2-amino-3-methylbutanoic acid.

Molecular Properties

Compound Name2-acetyl-2-amino-3-methylbutanoic acid
PubChem CID18917748
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name2-acetyl-2-amino-3-methylbutanoic acid
SMILESCC(=O)C(N)(C(=O)O)C(C)C
InChIInChI=1S/C7H13NO3/c1-4(2)7(8,5(3)9)6(10)11/h4H,8H2,1-3H3,(H,10,11)
InChIKeyYVMQUKRIBMGNLR-UHFFFAOYSA-N
XLogP0.01
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-hydroxy-3-methylbutanoic acid
CID 5320350
acetic acid;ethane-1,1-diamine
CID 157325550
(2S)-2-amino-2-(2-fluoroethyl)-3-methylbutanoic acid
CID 125427224
2,2-diamino-3-methyl-4-oxopentanoic acid
CID 23065100
(2S)-2-amino-2-ethyl-3-methylbutanoic acid
CID 54561958
2-methylbutane-2,3-diamine;bis(2,2,2-trifluoroacetic acid)
CID 171930864
acetic acid;2-amino-2-propan-2-ylpropane-1,3-diol
CID 86741967
(2R)-2-amino-2-hydrazinyl-3-methylbutanoic acid
CID 175718483
carbamic acid;2,2-difluoro-3-methylbutane
CID 161455862
(2S)-2-amino-4-deuterio-2,3-dimethylbutanoic acid
CID 141141472
3-amino-3-methylbutan-2-one
CID 4913006
potassium;carbonic acid;hydride;2,3,4-trimethylpentan-3-amine
CID 174931544

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-amino-3-methylbutanoic acid?
The IUPAC name of 2-acetyl-2-amino-3-methylbutanoic acid (CID 18917748) is 2-acetyl-2-amino-3-methylbutanoic acid.
What is the SMILES notation for 2-acetyl-2-amino-3-methylbutanoic acid?
The canonical SMILES for 2-acetyl-2-amino-3-methylbutanoic acid is CC(=O)C(N)(C(=O)O)C(C)C.
What is the InChIKey of 2-acetyl-2-amino-3-methylbutanoic acid?
The InChIKey is YVMQUKRIBMGNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-4(2)7(8,5(3)9)6(10)11/h4H,8H2,1-3H3,(H,10,11).
What are the key properties of 2-acetyl-2-amino-3-methylbutanoic acid?
2-acetyl-2-amino-3-methylbutanoic acid has a molecular weight of 159.18 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-amino-3-methylbutanoic acid is sourced from PubChem (CID 18917748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).