2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid

C11H17NO2S — CID 123849357

IUPAC2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid
SMILESCC(N)(CC1C=CC(CS)=CC1)C(=O)O
InChIInChI=1S/C11H17NO2S/c1-11(12,10(13)14)6-8-2-4-9(7-15)5-3-8/h2,4-5,8,15H,3,6-7,12H2,1H3,(H,13,14)
InChIKeyNGRAQJRVGKWTMQ-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.61
Rot. Bonds4

About 2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid

2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid (PubChem CID 123849357) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid
PubChem CID123849357
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid
SMILESCC(N)(CC1C=CC(CS)=CC1)C(=O)O
InChIInChI=1S/C11H17NO2S/c1-11(12,10(13)14)6-8-2-4-9(7-15)5-3-8/h2,4-5,8,15H,3,6-7,12H2,1H3,(H,13,14)
InChIKeyNGRAQJRVGKWTMQ-UHFFFAOYSA-N
XLogP1.61
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid?
The IUPAC name of 2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid (CID 123849357) is 2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid.
What is the SMILES notation for 2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid?
The canonical SMILES for 2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid is CC(N)(CC1C=CC(CS)=CC1)C(=O)O.
What is the InChIKey of 2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid?
The InChIKey is NGRAQJRVGKWTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-11(12,10(13)14)6-8-2-4-9(7-15)5-3-8/h2,4-5,8,15H,3,6-7,12H2,1H3,(H,13,14).
What are the key properties of 2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid?
2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid has a molecular weight of 227.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-3-[4-(sulfanylmethyl)cyclohexa-2,4-dien-1-yl]propanoic acid is sourced from PubChem (CID 123849357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).