[(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium

C11H23N2O3+ — CID 13393113

IUPAC[(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium
SMILESCCCC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C11H22N2O3/c1-5-6-10(14)12-9(7-11(15)16)8-13(2,3)4/h9H,5-8H2,1-4H3,(H-,12,14,15,16)/p+1/t9-/m1/s1
InChIKeyMDQFAQCGXKCBSD-SECBINFHSA-O
MW231.32 g/mol
LogP0.45
Rot. Bonds7

About [(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium

[(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium (PubChem CID 13393113) has the molecular formula C11H23N2O3+ and a molecular weight of 231.32 g/mol. Its IUPAC name is [(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium
PubChem CID13393113
Molecular FormulaC11H23N2O3+
Molecular Weight231.32 g/mol
Exact Mass231.17
IUPAC Name[(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium
SMILESCCCC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C11H22N2O3/c1-5-6-10(14)12-9(7-11(15)16)8-13(2,3)4/h9H,5-8H2,1-4H3,(H-,12,14,15,16)/p+1/t9-/m1/s1
InChIKeyMDQFAQCGXKCBSD-SECBINFHSA-O
XLogP0.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.45
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

2-(1-Methyl-3-oxopiperazin-2-yl)acetic acid
CID 653824
3-Acetylaminocarnitine
CID 127169
(S)-3-amino-4-oxo-4-(pyrrolidin-1-yl)butanoic acid
CID 11206225
Ala-Asp-Gly
CID 13891595
(3S)-3-acetamido-4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 44271474
(S)-3-Amino-N-((S)-1-carbamoyl-ethyl)-succinamic acid
CID 44398529
N,N,N~2~-Triethyl-alpha-asparagine
CID 206736
3-((1-Carbamoylpropyl)carbamoyl)propanoic acid
CID 129850692
(3S)-3-carbamoyl-3-acetamidopropanoic acid
CID 7019845
(3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid
CID 11858072
3-Formamido-4-(trimethylazaniumyl)butanoate
CID 13393102
3-(Propanoylamino)-4-(trimethylazaniumyl)butanoate
CID 13393106

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium (CID 13393113) is [(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium is CCCC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium?
The InChIKey is MDQFAQCGXKCBSD-SECBINFHSA-O. The full InChI is InChI=1S/C11H22N2O3/c1-5-6-10(14)12-9(7-11(15)16)8-13(2,3)4/h9H,5-8H2,1-4H3,(H-,12,14,15,16)/p+1/t9-/m1/s1.
What are the key properties of [(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium?
[(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium has a molecular weight of 231.32 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(butanoylamino)-3-carboxypropyl]-trimethylazanium is sourced from PubChem (CID 13393113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).