2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid

C14H20N2O3S — CID 79804133

IUPAC2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)Nc1cccc(SC)c1)C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-4-14(5-2,12(17)18)16-13(19)15-10-7-6-8-11(9-10)20-3/h6-9H,4-5H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyYLRMFTAYQBTSGD-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.17
Rot. Bonds6

About 2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid

2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid (PubChem CID 79804133) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
PubChem CID79804133
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)Nc1cccc(SC)c1)C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-4-14(5-2,12(17)18)16-13(19)15-10-7-6-8-11(9-10)20-3/h6-9H,4-5H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyYLRMFTAYQBTSGD-UHFFFAOYSA-N
XLogP3.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 113308072
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839944
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
1-butan-2-yl-3-(3-methylsulfanylphenyl)urea
CID 17087558
2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 112781325
1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea
CID 51928205
(2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 107565890
2-chloro-N-[(3-methylsulfanylphenyl)carbamoyl]acetamide
CID 43145996
1-(2,2-diphenylethyl)-3-(3-methylsulfanylphenyl)urea
CID 3807651
1-(3,5-dichlorophenyl)-3-(3-methylsulfanylphenyl)urea
CID 127577317
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid (CID 79804133) is 2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid is CCC(CC)(NC(=O)Nc1cccc(SC)c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid?
The InChIKey is YLRMFTAYQBTSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-4-14(5-2,12(17)18)16-13(19)15-10-7-6-8-11(9-10)20-3/h6-9H,4-5H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid?
2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid has a molecular weight of 296.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 79804133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).