4-(3-acetamidopropanoylamino)-3-methylbutanoic acid

C10H18N2O4 — CID 81063631

IUPAC4-(3-acetamidopropanoylamino)-3-methylbutanoic acid
SMILESCC(=O)NCCC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C10H18N2O4/c1-7(5-10(15)16)6-12-9(14)3-4-11-8(2)13/h7H,3-6H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)
InChIKeyARIOKVCXCXXSIW-UHFFFAOYSA-N
MW230.26 g/mol
LogP-0.26
Rot. Bonds7

About 4-(3-acetamidopropanoylamino)-3-methylbutanoic acid

4-(3-acetamidopropanoylamino)-3-methylbutanoic acid (PubChem CID 81063631) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-(3-acetamidopropanoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(3-acetamidopropanoylamino)-3-methylbutanoic acid
PubChem CID81063631
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name4-(3-acetamidopropanoylamino)-3-methylbutanoic acid
SMILESCC(=O)NCCC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C10H18N2O4/c1-7(5-10(15)16)6-12-9(14)3-4-11-8(2)13/h7H,3-6H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)
InChIKeyARIOKVCXCXXSIW-UHFFFAOYSA-N
XLogP-0.26
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetamido-N-(3-hydroxy-2-methylpropyl)propanamide
CID 65031539
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
4-[3-(cyclopentanecarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 81062987
3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 81063279
5-(6-acetamidohexanoylamino)-4-methylpentanoic acid
CID 82682930
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
CID 81070679
3-acetamido-N-(2,3-dihydroxypropyl)propanamide
CID 66177308
3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 81072242
4-(4-ethoxybutanoylamino)-3-methylbutanoic acid
CID 81063028
3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 106340724
(2R)-2-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 79010789
3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 81064138

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidopropanoylamino)-3-methylbutanoic acid?
The IUPAC name of 4-(3-acetamidopropanoylamino)-3-methylbutanoic acid (CID 81063631) is 4-(3-acetamidopropanoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(3-acetamidopropanoylamino)-3-methylbutanoic acid?
The canonical SMILES for 4-(3-acetamidopropanoylamino)-3-methylbutanoic acid is CC(=O)NCCC(=O)NCC(C)CC(=O)O.
What is the InChIKey of 4-(3-acetamidopropanoylamino)-3-methylbutanoic acid?
The InChIKey is ARIOKVCXCXXSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-7(5-10(15)16)6-12-9(14)3-4-11-8(2)13/h7H,3-6H2,1-2H3,(H,11,13)(H,12,14)(H,15,16).
What are the key properties of 4-(3-acetamidopropanoylamino)-3-methylbutanoic acid?
4-(3-acetamidopropanoylamino)-3-methylbutanoic acid has a molecular weight of 230.26 g/mol, XLogP of -0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidopropanoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 81063631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).