3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid

C14H22N2O3S — CID 65223596

IUPAC3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCc1ccc(C(C)NC(=O)NCC(C(=O)O)C(C)C)s1
InChIInChI=1S/C14H22N2O3S/c1-8(2)11(13(17)18)7-15-14(19)16-10(4)12-6-5-9(3)20-12/h5-6,8,10-11H,7H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyVOOPQZZTDOYOQH-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.77
Rot. Bonds6

About 3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid

3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid (PubChem CID 65223596) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid
PubChem CID65223596
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCc1ccc(C(C)NC(=O)NCC(C(=O)O)C(C)C)s1
InChIInChI=1S/C14H22N2O3S/c1-8(2)11(13(17)18)7-15-14(19)16-10(4)12-6-5-9(3)20-12/h5-6,8,10-11H,7H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyVOOPQZZTDOYOQH-UHFFFAOYSA-N
XLogP2.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 65223595
(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61475940
(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61476029
2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 107838979
(2S)-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 54953706
(2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid
CID 61475897
2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65221297
2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 65300338
1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
CID 86896043
3-amino-2,2,3-trimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 65269980
4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
CID 61473130
1-(5-methylthiophen-2-yl)ethylurea
CID 61356567

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid (CID 65223596) is 3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid is Cc1ccc(C(C)NC(=O)NCC(C(=O)O)C(C)C)s1.
What is the InChIKey of 3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid?
The InChIKey is VOOPQZZTDOYOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-8(2)11(13(17)18)7-15-14(19)16-10(4)12-6-5-9(3)20-12/h5-6,8,10-11H,7H2,1-4H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid?
3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65223596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).