(2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid

C12H19NO6S — CID 54156201

IUPAC(2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)[C@H](C)CSC(C)=O)C(=O)O
InChIInChI=1S/C12H19NO6S/c1-7(6-20-8(2)14)11(16)13-9(12(17)18)4-5-10(15)19-3/h7,9H,4-6H2,1-3H3,(H,13,16)(H,17,18)/t7-,9+/m1/s1
InChIKeyOLFLLNHPRAGYQT-APPZFPTMSA-N
MW305.35 g/mol
LogP0.42
Rot. Bonds8

About (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 54156201) has the molecular formula C12H19NO6S and a molecular weight of 305.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID54156201
Molecular FormulaC12H19NO6S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name(2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)[C@H](C)CSC(C)=O)C(=O)O
InChIInChI=1S/C12H19NO6S/c1-7(6-20-8(2)14)11(16)13-9(12(17)18)4-5-10(15)19-3/h7,9H,4-6H2,1-3H3,(H,13,16)(H,17,18)/t7-,9+/m1/s1
InChIKeyOLFLLNHPRAGYQT-APPZFPTMSA-N
XLogP0.42
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid (CID 54156201) is (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)[C@H](C)CSC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is OLFLLNHPRAGYQT-APPZFPTMSA-N. The full InChI is InChI=1S/C12H19NO6S/c1-7(6-20-8(2)14)11(16)13-9(12(17)18)4-5-10(15)19-3/h7,9H,4-6H2,1-3H3,(H,13,16)(H,17,18)/t7-,9+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 305.35 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 54156201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).