2-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid

C11H16N2O3S2 — CID 43171180

IUPAC2-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid
SMILESCc1nc(CSCCC(=O)N(C)CC(=O)O)cs1
InChIInChI=1S/C11H16N2O3S2/c1-8-12-9(7-18-8)6-17-4-3-10(14)13(2)5-11(15)16/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyPEHXPYNLERSEDJ-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.62
Rot. Bonds7

About 2-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid

2-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid (PubChem CID 43171180) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid
PubChem CID43171180
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name2-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid
SMILESCc1nc(CSCCC(=O)N(C)CC(=O)O)cs1
InChIInChI=1S/C11H16N2O3S2/c1-8-12-9(7-18-8)6-17-4-3-10(14)13(2)5-11(15)16/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyPEHXPYNLERSEDJ-UHFFFAOYSA-N
XLogP1.62
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[Acetyl(1-fluoropropyl)amino]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 142802328
2-(4-Methyl-1,3-thiazol-2-yl)ethyl-(2,2,2-trifluoroacetyl)carbamic acid
CID 143175630
2-[[2-(2-Methyl-1,3-thiazol-4-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257800
2-[(2-Methyl-1,3-thiazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258459
2-[[2-[(2-Methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265244
2-[(4-Methyl-1,3-thiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 80315827
N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 103915332
N-(2-hydroxyethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103915411
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 107482379
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 107482980
2-[2-[Methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 120325780
2-[Propyl-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 121905475

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid (CID 43171180) is 2-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid is Cc1nc(CSCCC(=O)N(C)CC(=O)O)cs1.
What is the InChIKey of 2-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid?
The InChIKey is PEHXPYNLERSEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-8-12-9(7-18-8)6-17-4-3-10(14)13(2)5-11(15)16/h7H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid?
2-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid has a molecular weight of 288.39 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid is sourced from PubChem (CID 43171180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).