3-methyl-2-(3-oxopropylamino)butanoic acid

C8H15NO3 — CID 59132005

IUPAC3-methyl-2-(3-oxopropylamino)butanoic acid
SMILESCC(C)C(NCCC=O)C(=O)O
InChIInChI=1S/C8H15NO3/c1-6(2)7(8(11)12)9-4-3-5-10/h5-7,9H,3-4H2,1-2H3,(H,11,12)
InChIKeyAAVCVRSJHGKQJV-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.27
Rot. Bonds6

About 3-methyl-2-(3-oxopropylamino)butanoic acid

3-methyl-2-(3-oxopropylamino)butanoic acid (PubChem CID 59132005) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-methyl-2-(3-oxopropylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(3-oxopropylamino)butanoic acid
PubChem CID59132005
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name3-methyl-2-(3-oxopropylamino)butanoic acid
SMILESCC(C)C(NCCC=O)C(=O)O
InChIInChI=1S/C8H15NO3/c1-6(2)7(8(11)12)9-4-3-5-10/h5-7,9H,3-4H2,1-2H3,(H,11,12)
InChIKeyAAVCVRSJHGKQJV-UHFFFAOYSA-N
XLogP0.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-aminoethylamino)-3-methylbutanoic acid
CID 45082351
2-(hept-6-enylamino)-3-methylbutanoic acid
CID 74955502
(2S)-2-(2-cyanoethylamino)-3-methylbutanoic acid
CID 11665476
2-(2-ethoxyethylamino)-3-methylbutanoic acid
CID 43468734
2-(2-hydroxypropylamino)-3-methylbutanoic acid
CID 21121256
(2R)-3-methyl-2-[(3-methyl-2-propan-2-ylbutyl)amino]butanoic acid
CID 122124273
(2S)-2-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoic acid
CID 58703522
2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid
CID 106340207
2-(2-cyclopentylethylamino)-3-methylbutanoic acid
CID 103240062
3-methyl-2-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]butanoic acid
CID 43468682
2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid
CID 106439197
(2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid
CID 131667803

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-oxopropylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(3-oxopropylamino)butanoic acid (CID 59132005) is 3-methyl-2-(3-oxopropylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(3-oxopropylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(3-oxopropylamino)butanoic acid is CC(C)C(NCCC=O)C(=O)O.
What is the InChIKey of 3-methyl-2-(3-oxopropylamino)butanoic acid?
The InChIKey is AAVCVRSJHGKQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(2)7(8(11)12)9-4-3-5-10/h5-7,9H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-2-(3-oxopropylamino)butanoic acid?
3-methyl-2-(3-oxopropylamino)butanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-oxopropylamino)butanoic acid is sourced from PubChem (CID 59132005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).