2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid

C14H22N2O3S — CID 65223899

IUPAC2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NC(C)Cc1ccc(C)s1)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-4-11(13(17)18)8-15-14(19)16-9(2)7-12-6-5-10(3)20-12/h5-6,9,11H,4,7-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyHGZRYLYBBCQWSH-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.40
Rot. Bonds7

About 2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid

2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid (PubChem CID 65223899) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid
PubChem CID65223899
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NC(C)Cc1ccc(C)s1)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-4-11(13(17)18)8-15-14(19)16-9(2)7-12-6-5-10(3)20-12/h5-6,9,11H,4,7-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyHGZRYLYBBCQWSH-UHFFFAOYSA-N
XLogP2.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid with MolForge

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Related Compounds

(2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 107840169
2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65226264
2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 107840168
2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65223500
(2R)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 103928081
2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 65223595
(2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 107828031
1-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]urea
CID 124594665
methyl N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamate
CID 115641171
(2R)-2-amino-3-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 79012678
2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 113387472
2-amino-2-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 79813438

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid (CID 65223899) is 2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid is CCC(CNC(=O)NC(C)Cc1ccc(C)s1)C(=O)O.
What is the InChIKey of 2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid?
The InChIKey is HGZRYLYBBCQWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-11(13(17)18)8-15-14(19)16-9(2)7-12-6-5-10(3)20-12/h5-6,9,11H,4,7-8H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid?
2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65223899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).