2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid

C13H26N2O3 — CID 82042397

IUPAC2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid
SMILESCCCCN(C)CC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C13H26N2O3/c1-5-7-8-15(4)9-11(16)14-12(13(17)18)10(3)6-2/h10,12H,5-9H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyPGWUNSSZURYZLU-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.33
Rot. Bonds9

About 2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid

2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 82042397) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid
PubChem CID82042397
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid
SMILESCCCCN(C)CC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C13H26N2O3/c1-5-7-8-15(4)9-11(16)14-12(13(17)18)10(3)6-2/h10,12H,5-9H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyPGWUNSSZURYZLU-UHFFFAOYSA-N
XLogP1.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid
CID 61185893
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
CID 61198161
methyl (2S,3S)-2-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]-3-methylpentanoate
CID 94234133
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid
CID 119211767
(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
CID 119193969

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid (CID 82042397) is 2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid is CCCCN(C)CC(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is PGWUNSSZURYZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-7-8-15(4)9-11(16)14-12(13(17)18)10(3)6-2/h10,12H,5-9H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid?
2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 82042397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).