3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid

C10H20N2O3 — CID 81072242

IUPAC3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
SMILESCC(CNC(=O)CNC(C)C)CC(=O)O
InChIInChI=1S/C10H20N2O3/c1-7(2)11-6-9(13)12-5-8(3)4-10(14)15/h7-8,11H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyJLTIMWZJYIIKDY-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.21
Rot. Bonds7

About 3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid

3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid (PubChem CID 81072242) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
PubChem CID81072242
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
SMILESCC(CNC(=O)CNC(C)C)CC(=O)O
InChIInChI=1S/C10H20N2O3/c1-7(2)11-6-9(13)12-5-8(3)4-10(14)15/h7-8,11H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyJLTIMWZJYIIKDY-UHFFFAOYSA-N
XLogP0.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 61160050
4-[3-(ethylamino)butanoylamino]-3-methylbutanoic acid
CID 81073006
N-(3-methyl-2-propan-2-ylbutyl)-2-(propan-2-ylamino)acetamide
CID 102905922
3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 81064138
3-methyl-5-(2-methylbutylamino)-5-oxopentanoic acid
CID 62963901
4-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 81063631
3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 81063279
3-methyl-4-(2-methylbutanoylamino)butanoic acid
CID 81064601
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 81073099
4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid
CID 113497097
2-(butan-2-ylamino)-N-(2-methylbutyl)acetamide
CID 62691817

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid (CID 81072242) is 3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid is CC(CNC(=O)CNC(C)C)CC(=O)O.
What is the InChIKey of 3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid?
The InChIKey is JLTIMWZJYIIKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-7(2)11-6-9(13)12-5-8(3)4-10(14)15/h7-8,11H,4-6H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid?
3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid has a molecular weight of 216.28 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 81072242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).