3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid

C13H18N2O4S — CID 64672275

IUPAC3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid
SMILESCc1ccc(C(=O)NCC(=O)NC(C)(C)CC(=O)O)s1
InChIInChI=1S/C13H18N2O4S/c1-8-4-5-9(20-8)12(19)14-7-10(16)15-13(2,3)6-11(17)18/h4-5H,6-7H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyCOXOHWIMMMELEX-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.16
Rot. Bonds6

About 3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid

3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid (PubChem CID 64672275) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid
PubChem CID64672275
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid
SMILESCc1ccc(C(=O)NCC(=O)NC(C)(C)CC(=O)O)s1
InChIInChI=1S/C13H18N2O4S/c1-8-4-5-9(20-8)12(19)14-7-10(16)15-13(2,3)6-11(17)18/h4-5H,6-7H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyCOXOHWIMMMELEX-UHFFFAOYSA-N
XLogP1.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid with MolForge

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Related Compounds

N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 30905433
2-[tert-butyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 79265517
N-[2-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 103825297
N-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 79031640
N-[2-(2-bromoprop-2-enylamino)-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 47439179
3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 64672081
2-[1-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]cyclobutyl]acetic acid
CID 79844424
N-[2-[(3-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 65032211
N-[2-(2-hydroxybutylamino)-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 113492648
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 4036905
2-methoxy-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoic acid
CID 106108149
N-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 115362304

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid (CID 64672275) is 3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid is Cc1ccc(C(=O)NCC(=O)NC(C)(C)CC(=O)O)s1.
What is the InChIKey of 3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid?
The InChIKey is COXOHWIMMMELEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-4-5-9(20-8)12(19)14-7-10(16)15-13(2,3)6-11(17)18/h4-5H,6-7H2,1-3H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid?
3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 64672275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).