(2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid

C16H22N2O4S — CID 122069299

IUPAC(2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1c(S(=O)(=O)N[C@H](CC(C)C)C(=O)O)c2ccccc2n1C
InChIInChI=1S/C16H22N2O4S/c1-10(2)9-13(16(19)20)17-23(21,22)15-11(3)18(4)14-8-6-5-7-12(14)15/h5-8,10,13,17H,9H2,1-4H3,(H,19,20)/t13-/m1/s1
InChIKeyNPVUUKKYNGDFGF-CYBMUJFWSA-N
MW338.43 g/mol
LogP2.26
Rot. Bonds6

About (2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid

(2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 122069299) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid
PubChem CID122069299
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name(2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1c(S(=O)(=O)N[C@H](CC(C)C)C(=O)O)c2ccccc2n1C
InChIInChI=1S/C16H22N2O4S/c1-10(2)9-13(16(19)20)17-23(21,22)15-11(3)18(4)14-8-6-5-7-12(14)15/h5-8,10,13,17H,9H2,1-4H3,(H,19,20)/t13-/m1/s1
InChIKeyNPVUUKKYNGDFGF-CYBMUJFWSA-N
XLogP2.26
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708
2-[(4-aminonaphthalen-1-yl)sulfonylamino]-4-methylpentanoic acid
CID 68798786
(2R)-2-[(2,6-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 78975684
2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid
CID 122069004
2-(1,2-dimethylindol-3-yl)sulfonylacetic acid
CID 82487302
(2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid
CID 120968771
(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 40608062
2-[2-acetamidoethyl-(1,2-dimethylindol-3-yl)sulfonylamino]propanoic acid
CID 122071177
4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid
CID 122069952
(2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid
CID 78984885
1,2-dimethylindole-3-sulfonyl fluoride
CID 82287934
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid (CID 122069299) is (2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid is Cc1c(S(=O)(=O)N[C@H](CC(C)C)C(=O)O)c2ccccc2n1C.
What is the InChIKey of (2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is NPVUUKKYNGDFGF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-10(2)9-13(16(19)20)17-23(21,22)15-11(3)18(4)14-8-6-5-7-12(14)15/h5-8,10,13,17H,9H2,1-4H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid?
(2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 338.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122069299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).