3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

C15H21ClN2O3S — CID 122079558

IUPAC3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(C)Sc1ccc(Cl)cc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C15H21ClN2O3S/c1-9(2)22-13-6-5-11(16)7-12(13)17-15(21)18(4)8-10(3)14(19)20/h5-7,9-10H,8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyNNZHSLKNZKQZFZ-UHFFFAOYSA-N
MW344.86 g/mol
LogP4.02
Rot. Bonds6

About 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122079558) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122079558
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Name3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(C)Sc1ccc(Cl)cc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C15H21ClN2O3S/c1-9(2)22-13-6-5-11(16)7-12(13)17-15(21)18(4)8-10(3)14(19)20/h5-7,9-10H,8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyNNZHSLKNZKQZFZ-UHFFFAOYSA-N
XLogP4.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 62335862
3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 107530124
3-[(4-chloro-2-pyrazol-1-ylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122091156
3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 97333824
3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122004940
3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852461
3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075662
5-chloro-N-ethyl-2-propan-2-ylsulfanylaniline
CID 82264840
N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide
CID 56827237
3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122079562

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122079558) is 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is CC(C)Sc1ccc(Cl)cc1NC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is NNZHSLKNZKQZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c1-9(2)22-13-6-5-11(16)7-12(13)17-15(21)18(4)8-10(3)14(19)20/h5-7,9-10H,8H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 344.86 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122079558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).