3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid

C11H22N2O3 — CID 61161007

IUPAC3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid
SMILESCNCCCC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H22N2O3/c1-11(2,3)9(10(15)16)13-8(14)6-5-7-12-4/h9,12H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyHQJCIHJKXWMDCL-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.60
Rot. Bonds6

About 3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid

3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid (PubChem CID 61161007) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid
PubChem CID61161007
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid
SMILESCNCCCC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H22N2O3/c1-11(2,3)9(10(15)16)13-8(14)6-5-7-12-4/h9,12H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyHQJCIHJKXWMDCL-UHFFFAOYSA-N
XLogP0.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(tert-butylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 61161778
(2R)-2-[3-(ethylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 103927366
(2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid
CID 61144264
(2R)-3,3-dimethyl-2-(pent-4-enoylamino)butanoic acid
CID 103926333
(2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 61143118
2-[4-(methylamino)butanoylamino]butanoic acid
CID 61161586
(2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid
CID 93054880
2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid
CID 115730734
(2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 61144091
(2R)-4-amino-2-[4-(methylamino)butanoylamino]-4-oxobutanoic acid
CID 103870299
2-cyclopropyl-2-[4-(methylamino)butanoylamino]acetic acid
CID 62696021
2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid
CID 43467592

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid (CID 61161007) is 3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid is CNCCCC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid?
The InChIKey is HQJCIHJKXWMDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-11(2,3)9(10(15)16)13-8(14)6-5-7-12-4/h9,12H,5-7H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid?
3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid has a molecular weight of 230.31 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid is sourced from PubChem (CID 61161007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).