2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid

C13H19NO3S2 — CID 62034269

IUPAC2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)CSCc1cccs1
InChIInChI=1S/C13H19NO3S2/c1-10(2)6-14(7-13(16)17)12(15)9-18-8-11-4-3-5-19-11/h3-5,10H,6-9H2,1-2H3,(H,16,17)
InChIKeyQVMMXCXFQIVBRJ-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.55
Rot. Bonds8

About 2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid

2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid (PubChem CID 62034269) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid
PubChem CID62034269
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)CSCc1cccs1
InChIInChI=1S/C13H19NO3S2/c1-10(2)6-14(7-13(16)17)12(15)9-18-8-11-4-3-5-19-11/h3-5,10H,6-9H2,1-2H3,(H,16,17)
InChIKeyQVMMXCXFQIVBRJ-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-amino-2-oxoethyl)-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid
CID 107434133
2-[methyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid
CID 43239816
2-[2-methylpropyl(4-thiophen-2-ylbutanoyl)amino]acetic acid
CID 55135864
2-[2-methylpropyl(thiophen-2-ylmethylcarbamoyl)amino]acetic acid
CID 63065790
(2R)-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
CID 78972918
2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid
CID 62032636
N-[(4-fluorophenyl)methyl]-2-[2-methylpropyl-(2-phenylsulfanylacetyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3354998
N-methyl-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 60645758
2-[propan-2-yl-(2-thiophen-2-ylacetyl)amino]acetic acid
CID 60830325
2-benzylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 86998537
2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid
CID 116681342
2-[butan-2-yl(thiophen-2-ylmethyl)amino]acetic acid
CID 60833114

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid (CID 62034269) is 2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)CSCc1cccs1.
What is the InChIKey of 2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid?
The InChIKey is QVMMXCXFQIVBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-10(2)6-14(7-13(16)17)12(15)9-18-8-11-4-3-5-19-11/h3-5,10H,6-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid?
2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid has a molecular weight of 301.43 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid is sourced from PubChem (CID 62034269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).