3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid

C18H22N2O3S2 — CID 120530265

IUPAC3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
SMILESCSc1ccc(C(CC(=O)O)NC(=O)CCCc2csc(C)n2)cc1
InChIInChI=1S/C18H22N2O3S2/c1-12-19-14(11-25-12)4-3-5-17(21)20-16(10-18(22)23)13-6-8-15(24-2)9-7-13/h6-9,11,16H,3-5,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyCWXMVLJJHBEGHM-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.83
Rot. Bonds9

About 3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid

3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid (PubChem CID 120530265) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
PubChem CID120530265
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
SMILESCSc1ccc(C(CC(=O)O)NC(=O)CCCc2csc(C)n2)cc1
InChIInChI=1S/C18H22N2O3S2/c1-12-19-14(11-25-12)4-3-5-17(21)20-16(10-18(22)23)13-6-8-15(24-2)9-7-13/h6-9,11,16H,3-5,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyCWXMVLJJHBEGHM-UHFFFAOYSA-N
XLogP3.83
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 119347689
(2R)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
CID 119369704
N-[2-fluoro-1-(4-fluorophenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 166250206
2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid
CID 120530618
4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 120702123
3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid
CID 120528347
1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid
CID 120530435
methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774570
3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
CID 43183457
2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid
CID 119351570
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]butanoic acid
CID 106036222

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid?
The IUPAC name of 3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid (CID 120530265) is 3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid is CSc1ccc(C(CC(=O)O)NC(=O)CCCc2csc(C)n2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid?
The InChIKey is CWXMVLJJHBEGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-12-19-14(11-25-12)4-3-5-17(21)20-16(10-18(22)23)13-6-8-15(24-2)9-7-13/h6-9,11,16H,3-5,10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid?
3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid has a molecular weight of 378.52 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid is sourced from PubChem (CID 120530265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).