methyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate

C8H12N2O2S2 — CID 63034527

IUPACmethyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate
SMILESCOC(=O)C(N)CCSc1nccs1
InChIInChI=1S/C8H12N2O2S2/c1-12-7(11)6(9)2-4-13-8-10-3-5-14-8/h3,5-6H,2,4,9H2,1H3
InChIKeyGPPUTJPVBBLXFA-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.13
Rot. Bonds5

About methyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate

methyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate (PubChem CID 63034527) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is methyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate
PubChem CID63034527
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Namemethyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate
SMILESCOC(=O)C(N)CCSc1nccs1
InChIInChI=1S/C8H12N2O2S2/c1-12-7(11)6(9)2-4-13-8-10-3-5-14-8/h3,5-6H,2,4,9H2,1H3
InChIKeyGPPUTJPVBBLXFA-UHFFFAOYSA-N
XLogP1.13
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-(propan-2-ylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanamide
CID 63034358
3-(1,3-thiazol-2-ylsulfanyl)propanehydrazide
CID 63581997
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate
CID 116694693
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
ethyl 2-(1,3-thiazol-2-ylsulfanyl)acetate
CID 60658748
1-methoxy-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]propan-2-amine
CID 115721340
1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine
CID 64628516
N-methyl-2-(1,3-thiazol-2-ylsulfanyl)ethanamine
CID 61386152
methyl (2S)-2-amino-4-methylsulfanylbutanoate;platinum(2+);dichloride
CID 138397899
methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate
CID 113314363
N-ethyl-5-(1,3-thiazol-2-ylsulfanyl)pentan-2-amine
CID 64626311

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate?
The IUPAC name of methyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate (CID 63034527) is methyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for methyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate is COC(=O)C(N)CCSc1nccs1.
What is the InChIKey of methyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate?
The InChIKey is GPPUTJPVBBLXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-12-7(11)6(9)2-4-13-8-10-3-5-14-8/h3,5-6H,2,4,9H2,1H3.
What are the key properties of methyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate?
methyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate has a molecular weight of 232.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 63034527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).