2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid

C11H16N2O4S2 — CID 54933718

IUPAC2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
SMILESCCOC(=O)c1nc(CSCCC(N)C(=O)O)cs1
InChIInChI=1S/C11H16N2O4S2/c1-2-17-11(16)9-13-7(6-19-9)5-18-4-3-8(12)10(14)15/h6,8H,2-5,12H2,1H3,(H,14,15)
InChIKeyUUDFRYVGMXZMNJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.36
Rot. Bonds8

About 2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid

2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid (PubChem CID 54933718) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
PubChem CID54933718
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Name2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
SMILESCCOC(=O)c1nc(CSCCC(N)C(=O)O)cs1
InChIInChI=1S/C11H16N2O4S2/c1-2-17-11(16)9-13-7(6-19-9)5-18-4-3-8(12)10(14)15/h6,8H,2-5,12H2,1H3,(H,14,15)
InChIKeyUUDFRYVGMXZMNJ-UHFFFAOYSA-N
XLogP1.36
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid with MolForge

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Related Compounds

ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate
CID 66235057
2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 60929744
ethyl 4-propyl-1,3-thiazole-2-carboxylate
CID 62042144
4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 107746403
ethyl 4-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylate
CID 121302206
2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid
CID 107043231
ethyl 4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-thiazole-2-carboxylate
CID 43249927
ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 112725057
ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate
CID 126661518
ethyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-2-carboxylate
CID 112628264
ethyl 4-[[2-aminoethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylate
CID 62686652
ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate
CID 143401318

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid (CID 54933718) is 2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid is CCOC(=O)c1nc(CSCCC(N)C(=O)O)cs1.
What is the InChIKey of 2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid?
The InChIKey is UUDFRYVGMXZMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-2-17-11(16)9-13-7(6-19-9)5-18-4-3-8(12)10(14)15/h6,8H,2-5,12H2,1H3,(H,14,15).
What are the key properties of 2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid?
2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid has a molecular weight of 304.39 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 54933718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).