(2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid

C14H20N2O6S2 — CID 155962509

IUPAC(2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N=S(C)(C)=O)c1)C(=O)O
InChIInChI=1S/C14H20N2O6S2/c1-9(2)12(14(18)19)15-13(17)10-6-5-7-11(8-10)24(21,22)16-23(3,4)20/h5-9,12H,1-4H3,(H,15,17)(H,18,19)/t12-/m1/s1
InChIKeyLARCHVKLVBWLOD-GFCCVEGCSA-N
MW376.46 g/mol
LogP0.94
Rot. Bonds6

About (2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid

(2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid (PubChem CID 155962509) has the molecular formula C14H20N2O6S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid
PubChem CID155962509
Molecular FormulaC14H20N2O6S2
Molecular Weight376.46 g/mol
Exact Mass376.08
IUPAC Name(2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N=S(C)(C)=O)c1)C(=O)O
InChIInChI=1S/C14H20N2O6S2/c1-9(2)12(14(18)19)15-13(17)10-6-5-7-11(8-10)24(21,22)16-23(3,4)20/h5-9,12H,1-4H3,(H,15,17)(H,18,19)/t12-/m1/s1
InChIKeyLARCHVKLVBWLOD-GFCCVEGCSA-N
XLogP0.94
TPSA129.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid
CID 9291692
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811
2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid
CID 119169850
(2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
CID 79009327
2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid
CID 155962510
(2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid
CID 61136776
(2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid
CID 119193995
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid (CID 155962509) is (2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N=S(C)(C)=O)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid?
The InChIKey is LARCHVKLVBWLOD-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2O6S2/c1-9(2)12(14(18)19)15-13(17)10-6-5-7-11(8-10)24(21,22)16-23(3,4)20/h5-9,12H,1-4H3,(H,15,17)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid has a molecular weight of 376.46 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 155962509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).