4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid

C13H18ClNO3S2 — CID 62042225

IUPAC4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CSCc1ccc(Cl)s1
InChIInChI=1S/C13H18ClNO3S2/c1-13(2,6-5-12(17)18)15-11(16)8-19-7-9-3-4-10(14)20-9/h3-4H,5-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOBSWGTPSCSKLSN-UHFFFAOYSA-N
MW335.88 g/mol
LogP3.39
Rot. Bonds8

About 4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid

4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid (PubChem CID 62042225) has the molecular formula C13H18ClNO3S2 and a molecular weight of 335.88 g/mol. Its IUPAC name is 4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
PubChem CID62042225
Molecular FormulaC13H18ClNO3S2
Molecular Weight335.88 g/mol
Exact Mass335.04
IUPAC Name4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CSCc1ccc(Cl)s1
InChIInChI=1S/C13H18ClNO3S2/c1-13(2,6-5-12(17)18)15-11(16)8-19-7-9-3-4-10(14)20-9/h3-4H,5-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOBSWGTPSCSKLSN-UHFFFAOYSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791657
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-2-ethylbutanoic acid
CID 79806357
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-methoxyacetamide
CID 60701138
4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 62043499
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid
CID 62818490
2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid
CID 79266226
4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid
CID 119204231
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 43418794
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 43171672
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-hydroxybutan-2-yl)acetamide
CID 115283632
2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
CID 65218089
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2,3-dihydroxypropyl)acetamide
CID 66177472

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid (CID 62042225) is 4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)CSCc1ccc(Cl)s1.
What is the InChIKey of 4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is OBSWGTPSCSKLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S2/c1-13(2,6-5-12(17)18)15-11(16)8-19-7-9-3-4-10(14)20-9/h3-4H,5-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid?
4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 335.88 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 62042225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).