2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium

C15H29N4O6S+ — CID 23582132

IUPAC2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C15H28N4O6S/c1-19(2,3)6-7-25-13(22)8-17-15(24)11(9-26)18-14(23)10(16)4-5-12(20)21/h10-11H,4-9,16H2,1-3H3,(H3-,17,18,20,21,23,24,26)/p+1/t10-,11+/m0/s1
InChIKeyWYBYRJGSZPNWJA-WDEREUQCSA-O
MW393.49 g/mol
LogP-2.04
Rot. Bonds12

About 2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium

2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium (PubChem CID 23582132) has the molecular formula C15H29N4O6S+ and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium
PubChem CID23582132
Molecular FormulaC15H29N4O6S+
Molecular Weight393.49 g/mol
Exact Mass393.18
IUPAC Name2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C15H28N4O6S/c1-19(2,3)6-7-25-13(22)8-17-15(24)11(9-26)18-14(23)10(16)4-5-12(20)21/h10-11H,4-9,16H2,1-3H3,(H3-,17,18,20,21,23,24,26)/p+1/t10-,11+/m0/s1
InChIKeyWYBYRJGSZPNWJA-WDEREUQCSA-O
XLogP-2.04
TPSA147.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 5-2.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-amino-5-[[(2R)-1-(2-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 54299755
4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698663
3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 141168916
4-amino-5-[[1-[[2-[(3-amino-1-carboxy-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18264189
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18264136
(4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 145455348
2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 6452206
2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride
CID 3028000
(4S)-4-amino-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455489
4-amino-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18220485
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699071
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18312382

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium (CID 23582132) is 2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@@H](N)CCC(=O)O.
What is the InChIKey of 2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium?
The InChIKey is WYBYRJGSZPNWJA-WDEREUQCSA-O. The full InChI is InChI=1S/C15H28N4O6S/c1-19(2,3)6-7-25-13(22)8-17-15(24)11(9-26)18-14(23)10(16)4-5-12(20)21/h10-11H,4-9,16H2,1-3H3,(H3-,17,18,20,21,23,24,26)/p+1/t10-,11+/m0/s1.
What are the key properties of 2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium?
2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium has a molecular weight of 393.49 g/mol, XLogP of -2.04, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 23582132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).