2-(2-methylbutylamino)-2-oxoacetic acid

C7H13NO3 — CID 62693347

IUPAC2-(2-methylbutylamino)-2-oxoacetic acid
SMILESCCC(C)CNC(=O)C(=O)O
InChIInChI=1S/C7H13NO3/c1-3-5(2)4-8-6(9)7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyGJLKMSPTWQPJQH-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.23
Rot. Bonds3

About 2-(2-methylbutylamino)-2-oxoacetic acid

2-(2-methylbutylamino)-2-oxoacetic acid (PubChem CID 62693347) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 2-(2-methylbutylamino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-methylbutylamino)-2-oxoacetic acid
PubChem CID62693347
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name2-(2-methylbutylamino)-2-oxoacetic acid
SMILESCCC(C)CNC(=O)C(=O)O
InChIInChI=1S/C7H13NO3/c1-3-5(2)4-8-6(9)7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyGJLKMSPTWQPJQH-UHFFFAOYSA-N
XLogP0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-methylbutyl]carbamic acid
CID 147069594
2-methylbutylurea
CID 22179633
2-methylbutylcarbamothioic S-acid
CID 87545764
(2S)-2-methyl-N-(2-methylbutyl)butanamide;2-methyl-N-[(2S)-2-methylbutyl]butanamide;(2S)-2-methyl-N-[(2S)-2-methylbutyl]butanamide
CID 167576968
ethane;N-(2-methylbutyl)propanamide
CID 177054062
2-oxo-2-(2,3,3-trimethylbutylamino)acetic acid
CID 83143356
(2S)-2-amino-N-(2-methylbutyl)propanamide
CID 59620908
3-methyl-5-(2-methylbutylamino)-5-oxopentanoic acid
CID 62963901
3-(2-methylbutylcarbamoylamino)butanoic acid
CID 62691851
acetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide
CID 167598192
carbonic acid;3-methylpentane
CID 173481374
1-N,3-N,5-N-tris(2-methylbutyl)benzene-1,3,5-tricarboxamide
CID 70884498

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutylamino)-2-oxoacetic acid?
The IUPAC name of 2-(2-methylbutylamino)-2-oxoacetic acid (CID 62693347) is 2-(2-methylbutylamino)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-methylbutylamino)-2-oxoacetic acid?
The canonical SMILES for 2-(2-methylbutylamino)-2-oxoacetic acid is CCC(C)CNC(=O)C(=O)O.
What is the InChIKey of 2-(2-methylbutylamino)-2-oxoacetic acid?
The InChIKey is GJLKMSPTWQPJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-5(2)4-8-6(9)7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2-(2-methylbutylamino)-2-oxoacetic acid?
2-(2-methylbutylamino)-2-oxoacetic acid has a molecular weight of 159.18 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutylamino)-2-oxoacetic acid is sourced from PubChem (CID 62693347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).