4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid

C13H19NO3S — CID 119204231

IUPAC4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid
SMILESCc1ccc(CC(=O)NC(C)(C)CCC(=O)O)s1
InChIInChI=1S/C13H19NO3S/c1-9-4-5-10(18-9)8-11(15)14-13(2,3)7-6-12(16)17/h4-5H,6-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyDBSPTMZTGUOJKA-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.36
Rot. Bonds6

About 4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid

4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid (PubChem CID 119204231) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid
PubChem CID119204231
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid
SMILESCc1ccc(CC(=O)NC(C)(C)CCC(=O)O)s1
InChIInChI=1S/C13H19NO3S/c1-9-4-5-10(18-9)8-11(15)14-13(2,3)7-6-12(16)17/h4-5H,6-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyDBSPTMZTGUOJKA-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-methylthiophen-2-yl)acetohydrazide
CID 130978061
6-[[2-(5-methylthiophen-2-yl)acetyl]amino]hexanoic acid
CID 119220034
N-(2-amino-2-methylpropyl)-2-(5-methylthiophen-2-yl)acetamide
CID 119626700
(2S)-3,3-dimethyl-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]butanoic acid
CID 97324192
4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 62042225
4-methyl-4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pentanoic acid
CID 119204226
4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid
CID 119357519
4-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid
CID 65350447
4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119357254
4-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]pentanoic acid
CID 62041332
4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid
CID 120519483
4-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 119203701

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid (CID 119204231) is 4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid is Cc1ccc(CC(=O)NC(C)(C)CCC(=O)O)s1.
What is the InChIKey of 4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid?
The InChIKey is DBSPTMZTGUOJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9-4-5-10(18-9)8-11(15)14-13(2,3)7-6-12(16)17/h4-5H,6-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid?
4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119204231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).