2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid

C12H16ClNO3S2 — CID 62818490

IUPAC2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CSCc1ccc(Cl)s1)C(C)(C)C(=O)O
InChIInChI=1S/C12H16ClNO3S2/c1-12(2,11(16)17)14(3)10(15)7-18-6-8-4-5-9(13)19-8/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyNAGWQCAZYIAXGP-UHFFFAOYSA-N
MW321.85 g/mol
LogP2.96
Rot. Bonds6

About 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid

2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid (PubChem CID 62818490) has the molecular formula C12H16ClNO3S2 and a molecular weight of 321.85 g/mol. Its IUPAC name is 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid
PubChem CID62818490
Molecular FormulaC12H16ClNO3S2
Molecular Weight321.85 g/mol
Exact Mass321.03
IUPAC Name2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CSCc1ccc(Cl)s1)C(C)(C)C(=O)O
InChIInChI=1S/C12H16ClNO3S2/c1-12(2,11(16)17)14(3)10(15)7-18-6-8-4-5-9(13)19-8/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyNAGWQCAZYIAXGP-UHFFFAOYSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid
CID 79266226
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-[[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)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62820318
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 8623686
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-methylacetamide
CID 46551149
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 43418794
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2,3-dihydroxypropyl)acetamide
CID 66177472

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid (CID 62818490) is 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid is CN(C(=O)CSCc1ccc(Cl)s1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is NAGWQCAZYIAXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S2/c1-12(2,11(16)17)14(3)10(15)7-18-6-8-4-5-9(13)19-8/h4-5H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid?
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 321.85 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62818490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).