2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid

C13H18ClNO3S2 — CID 79266226

IUPAC2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)CSCc1ccc(Cl)s1
InChIInChI=1S/C13H18ClNO3S2/c1-13(2,3)15(6-12(17)18)11(16)8-19-7-9-4-5-10(14)20-9/h4-5H,6-8H2,1-3H3,(H,17,18)
InChIKeyCOYOFXXBDLEPNK-UHFFFAOYSA-N
MW335.88 g/mol
LogP3.35
Rot. Bonds6

About 2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid

2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid (PubChem CID 79266226) has the molecular formula C13H18ClNO3S2 and a molecular weight of 335.88 g/mol. Its IUPAC name is 2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid
PubChem CID79266226
Molecular FormulaC13H18ClNO3S2
Molecular Weight335.88 g/mol
Exact Mass335.04
IUPAC Name2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)CSCc1ccc(Cl)s1
InChIInChI=1S/C13H18ClNO3S2/c1-13(2,3)15(6-12(17)18)11(16)8-19-7-9-4-5-10(14)20-9/h4-5H,6-8H2,1-3H3,(H,17,18)
InChIKeyCOYOFXXBDLEPNK-UHFFFAOYSA-N
XLogP3.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid
CID 62818490
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]propanoic acid
CID 62626392
4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 62042225
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-N-propan-2-ylacetamide
CID 9475930
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791657
2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 79266481
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-2-ethylbutanoic acid
CID 79806357
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-methoxyacetamide
CID 60701138
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 8623686
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 43418794
ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate
CID 47368145
2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
CID 65218089

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid (CID 79266226) is 2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)CSCc1ccc(Cl)s1.
What is the InChIKey of 2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid?
The InChIKey is COYOFXXBDLEPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S2/c1-13(2,3)15(6-12(17)18)11(16)8-19-7-9-4-5-10(14)20-9/h4-5H,6-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid?
2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid has a molecular weight of 335.88 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid is sourced from PubChem (CID 79266226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).