(2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid

C11H21NO4S — CID 61136538

IUPAC(2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CSCCOC)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-4-8(2)10(11(14)15)12-9(13)7-17-6-5-16-3/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)/t8-,10-/m0/s1
InChIKeyMAJGYTGGKZCNFG-WPRPVWTQSA-N
MW263.36 g/mol
LogP0.98
Rot. Bonds9

About (2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 61136538) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid
PubChem CID61136538
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name(2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CSCCOC)C(=O)O
InChIInChI=1S/C11H21NO4S/c1-4-8(2)10(11(14)15)12-9(13)7-17-6-5-16-3/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)/t8-,10-/m0/s1
InChIKeyMAJGYTGGKZCNFG-WPRPVWTQSA-N
XLogP0.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid (CID 61136538) is (2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CSCCOC)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is MAJGYTGGKZCNFG-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-4-8(2)10(11(14)15)12-9(13)7-17-6-5-16-3/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)/t8-,10-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 263.36 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 61136538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).