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

C11H17NO6S — CID 57301805

IUPAC(2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid
SMILESCC(=O)SCC(C)C(=O)N(CC(=O)O)[C@@H](C)C(=O)O
InChIInChI=1S/C11H17NO6S/c1-6(5-19-8(3)13)10(16)12(4-9(14)15)7(2)11(17)18/h6-7H,4-5H2,1-3H3,(H,14,15)(H,17,18)/t6?,7-/m0/s1
InChIKeyPDVPENAQFSYOJF-MLWJPKLSSA-N
MW291.32 g/mol
LogP0.29
Rot. Bonds7

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

(2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid (PubChem CID 57301805) has the molecular formula C11H17NO6S and a molecular weight of 291.32 g/mol. Its IUPAC name is (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid
PubChem CID57301805
Molecular FormulaC11H17NO6S
Molecular Weight291.32 g/mol
Exact Mass291.08
IUPAC Name(2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid
SMILESCC(=O)SCC(C)C(=O)N(CC(=O)O)[C@@H](C)C(=O)O
InChIInChI=1S/C11H17NO6S/c1-6(5-19-8(3)13)10(16)12(4-9(14)15)7(2)11(17)18/h6-7H,4-5H2,1-3H3,(H,14,15)(H,17,18)/t6?,7-/m0/s1
InChIKeyPDVPENAQFSYOJF-MLWJPKLSSA-N
XLogP0.29
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid (CID 57301805) is (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid is CC(=O)SCC(C)C(=O)N(CC(=O)O)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid?
The InChIKey is PDVPENAQFSYOJF-MLWJPKLSSA-N. The full InChI is InChI=1S/C11H17NO6S/c1-6(5-19-8(3)13)10(16)12(4-9(14)15)7(2)11(17)18/h6-7H,4-5H2,1-3H3,(H,14,15)(H,17,18)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid?
(2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid has a molecular weight of 291.32 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid is sourced from PubChem (CID 57301805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).