(3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid

C12H19NO6S — CID 57224772

IUPAC(3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)[C@H](C)CC(=O)O
InChIInChI=1S/C12H19NO6S/c1-7(6-20-9(3)14)12(19)13(5-11(17)18)8(2)4-10(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)(H,17,18)/t7-,8-/m1/s1
InChIKeyYXNISPRALFYAIB-HTQZYQBOSA-N
MW305.35 g/mol
LogP0.68
Rot. Bonds8

About (3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid

(3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid (PubChem CID 57224772) has the molecular formula C12H19NO6S and a molecular weight of 305.35 g/mol. Its IUPAC name is (3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid
PubChem CID57224772
Molecular FormulaC12H19NO6S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name(3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)[C@H](C)CC(=O)O
InChIInChI=1S/C12H19NO6S/c1-7(6-20-9(3)14)12(19)13(5-11(17)18)8(2)4-10(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)(H,17,18)/t7-,8-/m1/s1
InChIKeyYXNISPRALFYAIB-HTQZYQBOSA-N
XLogP0.68
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-Acetylthio-2-methylpropanoyl)-N-cyclobutylglycine
CID 20285450
N-(3-Acetylthio-2-methylpropanoyl)-N-(cyclopropyl)glycine
CID 20285457
[(3-Acetylsulfanyl-2-methyl-propionyl)-(3-methylsulfanyl-propyl)-amino]-acetic acid
CID 20285468
2-[(3-Acetylsulfanyl-2-methyl-propionyl)-cyclopropyl-amino]-propionic acid
CID 20285471
[(3-Acetylsulfanyl-2-methyl-propionyl)-isopropyl-amino]-acetic acid
CID 44373292
3-(2-Acetylsulfanyl-propionyl)-2,2,5,5-tetramethyl-thiazolidine-4-carboxylic acid
CID 13599155
3-[3-(Acetylsulfanyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 12889988
3-(3-Acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 12890009
3-(3-Acetylsulfanyl-2-methylpropanoyl)-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid
CID 13599160
2,2,5,5-Tetramethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 13599161
(4S)-3-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 18397280
(4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 18397281

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid?
The IUPAC name of (3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid (CID 57224772) is (3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid is CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)[C@H](C)CC(=O)O.
What is the InChIKey of (3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid?
The InChIKey is YXNISPRALFYAIB-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H19NO6S/c1-7(6-20-9(3)14)12(19)13(5-11(17)18)8(2)4-10(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)(H,17,18)/t7-,8-/m1/s1.
What are the key properties of (3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid?
(3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid has a molecular weight of 305.35 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid is sourced from PubChem (CID 57224772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).