(2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid

C9H14N2O2S2 — CID 107773421

IUPAC(2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid
SMILESCc1ncsc1CCSC[C@@H](N)C(=O)O
InChIInChI=1S/C9H14N2O2S2/c1-6-8(15-5-11-6)2-3-14-4-7(10)9(12)13/h5,7H,2-4,10H2,1H3,(H,12,13)/t7-/m1/s1
InChIKeyUGMKBZUOBDFUJB-SSDOTTSWSA-N
MW246.36 g/mol
LogP1.14
Rot. Bonds6

About (2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid

(2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid (PubChem CID 107773421) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid
PubChem CID107773421
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name(2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid
SMILESCc1ncsc1CCSC[C@@H](N)C(=O)O
InChIInChI=1S/C9H14N2O2S2/c1-6-8(15-5-11-6)2-3-14-4-7(10)9(12)13/h5,7H,2-4,10H2,1H3,(H,12,13)/t7-/m1/s1
InChIKeyUGMKBZUOBDFUJB-SSDOTTSWSA-N
XLogP1.14
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid (CID 107773421) is (2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid is Cc1ncsc1CCSC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid?
The InChIKey is UGMKBZUOBDFUJB-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c1-6-8(15-5-11-6)2-3-14-4-7(10)9(12)13/h5,7H,2-4,10H2,1H3,(H,12,13)/t7-/m1/s1.
What are the key properties of (2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid?
(2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid has a molecular weight of 246.36 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 107773421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).