(2R)-2-acetamido-3-(3-methylbut-2-enylsulfanyl)propanoic acid

C10H17NO3S — CID 107774496

IUPAC(2R)-2-acetamido-3-(3-methylbut-2-enylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCC=C(C)C)C(=O)O
InChIInChI=1S/C10H17NO3S/c1-7(2)4-5-15-6-9(10(13)14)11-8(3)12/h4,9H,5-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyOPLZKGZGNDUCDT-VIFPVBQESA-N
MW231.32 g/mol
LogP1.28
Rot. Bonds6

About (2R)-2-acetamido-3-(3-methylbut-2-enylsulfanyl)propanoic acid

(2R)-2-acetamido-3-(3-methylbut-2-enylsulfanyl)propanoic acid (PubChem CID 107774496) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(3-methylbut-2-enylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(3-methylbut-2-enylsulfanyl)propanoic acid
PubChem CID107774496
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name(2R)-2-acetamido-3-(3-methylbut-2-enylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCC=C(C)C)C(=O)O
InChIInChI=1S/C10H17NO3S/c1-7(2)4-5-15-6-9(10(13)14)11-8(3)12/h4,9H,5-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyOPLZKGZGNDUCDT-VIFPVBQESA-N
XLogP1.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(3-methylbut-2-enylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(3-methylbut-2-enylsulfanyl)propanoic acid (CID 107774496) is (2R)-2-acetamido-3-(3-methylbut-2-enylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(3-methylbut-2-enylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(3-methylbut-2-enylsulfanyl)propanoic acid is CC(=O)N[C@@H](CSCC=C(C)C)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(3-methylbut-2-enylsulfanyl)propanoic acid?
The InChIKey is OPLZKGZGNDUCDT-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17NO3S/c1-7(2)4-5-15-6-9(10(13)14)11-8(3)12/h4,9H,5-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(3-methylbut-2-enylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(3-methylbut-2-enylsulfanyl)propanoic acid has a molecular weight of 231.32 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(3-methylbut-2-enylsulfanyl)propanoic acid is sourced from PubChem (CID 107774496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).