2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid

C11H22N2O4 — CID 82041809

IUPAC2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCN(C)CCO)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-8(2)10(11(16)17)12-9(15)4-5-13(3)6-7-14/h8,10,14H,4-7H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyHXVVQVAXFDHQMG-UHFFFAOYSA-N
MW246.31 g/mol
LogP-0.47
Rot. Bonds8

About 2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid

2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid (PubChem CID 82041809) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid
PubChem CID82041809
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCN(C)CCO)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-8(2)10(11(16)17)12-9(15)4-5-13(3)6-7-14/h8,10,14H,4-7H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyHXVVQVAXFDHQMG-UHFFFAOYSA-N
XLogP-0.47
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
2-[[3-[2-hydroxyethyl(methyl)amino]-2,2-dimethylpropanoyl]amino]-3-methylbutanoic acid
CID 82043239
2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid
CID 54995171
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
CID 61235989
(2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 119359647
(2R)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 119368410
(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid
CID 119368120
2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
CID 62232475
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid (CID 82041809) is 2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)CCN(C)CCO)C(=O)O.
What is the InChIKey of 2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid?
The InChIKey is HXVVQVAXFDHQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-8(2)10(11(16)17)12-9(15)4-5-13(3)6-7-14/h8,10,14H,4-7H2,1-3H3,(H,12,15)(H,16,17).
What are the key properties of 2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid?
2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid has a molecular weight of 246.31 g/mol, XLogP of -0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 82041809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).