3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C14H19ClN2O4S — CID 122079562

IUPAC3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(C)Sc1ccc(Cl)cc1NC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C14H19ClN2O4S/c1-8(2)22-11-5-4-9(15)6-10(11)17-13(20)16-7-14(3,21)12(18)19/h4-6,8,21H,7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyFJGJNORXORWEIT-UHFFFAOYSA-N
MW346.84 g/mol
LogP2.80
Rot. Bonds6

About 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122079562) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122079562
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Name3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(C)Sc1ccc(Cl)cc1NC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C14H19ClN2O4S/c1-8(2)22-11-5-4-9(15)6-10(11)17-13(20)16-7-14(3,21)12(18)19/h4-6,8,21H,7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyFJGJNORXORWEIT-UHFFFAOYSA-N
XLogP2.80
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474307
3-[(5-chloro-2-morpholin-4-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074139
3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173014
3-[(5-chloro-2-propan-2-yloxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122094832
3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643930
3-[(2-fluoro-4-propan-2-yloxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122078377
2-hydroxy-2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 66174047
N-(5-chloro-2-propan-2-ylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119776592
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173969
3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172630
1-[5-chloro-2-(dimethylamino)phenyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111435035
3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122079558

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122079562) is 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC(C)Sc1ccc(Cl)cc1NC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is FJGJNORXORWEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-8(2)22-11-5-4-9(15)6-10(11)17-13(20)16-7-14(3,21)12(18)19/h4-6,8,21H,7H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 346.84 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122079562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).