3-methyl-4-(propanoylamino)butanoic acid

C8H15NO3 — CID 81063139

IUPAC3-methyl-4-(propanoylamino)butanoic acid
SMILESCCC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C8H15NO3/c1-3-7(10)9-5-6(2)4-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeySQMCQPLUXUVPQD-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.62
Rot. Bonds5

About 3-methyl-4-(propanoylamino)butanoic acid

3-methyl-4-(propanoylamino)butanoic acid (PubChem CID 81063139) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-methyl-4-(propanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(propanoylamino)butanoic acid
PubChem CID81063139
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name3-methyl-4-(propanoylamino)butanoic acid
SMILESCCC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C8H15NO3/c1-3-7(10)9-5-6(2)4-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeySQMCQPLUXUVPQD-UHFFFAOYSA-N
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-5-(2-methylbutylamino)-5-oxopentanoic acid
CID 62963901
4-[3-(ethylamino)butanoylamino]-3-methylbutanoic acid
CID 81073006
3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 81072242
ethane;N-(2-methylbutyl)propanamide
CID 177054062
3-methyl-4-(2-methylbutanoylamino)butanoic acid
CID 81064601
3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 81064138
ethane;N-(3-hydroxy-2-methylpropyl)propanamide
CID 155720922
4-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 81063631
3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 81063279
4-(ethoxycarbonylamino)-3-methylbutanoic acid
CID 81065891
4-(4-ethoxybutanoylamino)-3-methylbutanoic acid
CID 81063028
5-[2-(dimethylamino)propylamino]-3-methyl-5-oxopentanoic acid
CID 62966305

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(propanoylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(propanoylamino)butanoic acid (CID 81063139) is 3-methyl-4-(propanoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(propanoylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(propanoylamino)butanoic acid is CCC(=O)NCC(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-(propanoylamino)butanoic acid?
The InChIKey is SQMCQPLUXUVPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-7(10)9-5-6(2)4-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 3-methyl-4-(propanoylamino)butanoic acid?
3-methyl-4-(propanoylamino)butanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(propanoylamino)butanoic acid is sourced from PubChem (CID 81063139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).