[2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium

C11H23N2O3+ — CID 44551456

IUPAC[2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium
SMILESCC[C@H](C)[C@H](NC(=O)C[N+](C)(C)C)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-6-8(2)10(11(15)16)12-9(14)7-13(3,4)5/h8,10H,6-7H2,1-5H3,(H-,12,14,15,16)/p+1/t8-,10-/m0/s1
InChIKeyUMOAPCSYASVHGU-WPRPVWTQSA-O
MW231.32 g/mol
LogP0.31
Rot. Bonds6

About [2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium

[2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium (PubChem CID 44551456) has the molecular formula C11H23N2O3+ and a molecular weight of 231.32 g/mol. Its IUPAC name is [2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium
PubChem CID44551456
Molecular FormulaC11H23N2O3+
Molecular Weight231.32 g/mol
Exact Mass231.17
IUPAC Name[2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium
SMILESCC[C@H](C)[C@H](NC(=O)C[N+](C)(C)C)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-6-8(2)10(11(15)16)12-9(14)7-13(3,4)5/h8,10H,6-7H2,1-5H3,(H-,12,14,15,16)/p+1/t8-,10-/m0/s1
InChIKeyUMOAPCSYASVHGU-WPRPVWTQSA-O
XLogP0.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
CID 30077393
2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid
CID 139416074
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
CID 119193969
3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid
CID 43183431
3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
CID 61157730
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid
CID 119211507
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium (CID 44551456) is [2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium is CC[C@H](C)[C@H](NC(=O)C[N+](C)(C)C)C(=O)O.
What is the InChIKey of [2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium?
The InChIKey is UMOAPCSYASVHGU-WPRPVWTQSA-O. The full InChI is InChI=1S/C11H22N2O3/c1-6-8(2)10(11(15)16)12-9(14)7-13(3,4)5/h8,10H,6-7H2,1-5H3,(H-,12,14,15,16)/p+1/t8-,10-/m0/s1.
What are the key properties of [2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium?
[2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium has a molecular weight of 231.32 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 44551456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).