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

C9H14N2O2S2 — CID 62069952

IUPAC2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid
SMILESCc1ncsc1CCSCC(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)
InChIKeyUGMKBZUOBDFUJB-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.14
Rot. Bonds6

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

2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid (PubChem CID 62069952) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid
PubChem CID62069952
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid
SMILESCc1ncsc1CCSCC(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)
InChIKeyUGMKBZUOBDFUJB-UHFFFAOYSA-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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Related Compounds

(2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid
CID 107773421
2-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]butanoic acid
CID 62069953
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoic acid
CID 65444170
2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone
CID 126832961
2-carbamoyl-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid
CID 114899727
6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 55035291
5-(2-iodoethyl)-4-methyl-1,3-thiazole
CID 3031968
(2R)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 104908447
bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole
CID 164942754
(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid
CID 93031279
2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pentanoic acid
CID 62071360

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid (CID 62069952) is 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid is Cc1ncsc1CCSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid?
The InChIKey is UGMKBZUOBDFUJB-UHFFFAOYSA-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).
What are the key properties of 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid?
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 2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 62069952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).