(2S,3S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylpentanoic acid

C11H19N3O4S — CID 28784213

IUPAC(2S,3S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1c(C)n[nH]c1C)C(=O)O
InChIInChI=1S/C11H19N3O4S/c1-5-6(2)9(11(15)16)14-19(17,18)10-7(3)12-13-8(10)4/h6,9,14H,5H2,1-4H3,(H,12,13)(H,15,16)/t6-,9-/m0/s1
InChIKeyVFLKRTBBZNENTE-RCOVLWMOSA-N
MW289.36 g/mol
LogP0.80
Rot. Bonds6

About (2S,3S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylpentanoic acid

(2S,3S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 28784213) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is (2S,3S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylpentanoic acid
PubChem CID28784213
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name(2S,3S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1c(C)n[nH]c1C)C(=O)O
InChIInChI=1S/C11H19N3O4S/c1-5-6(2)9(11(15)16)14-19(17,18)10-7(3)12-13-8(10)4/h6,9,14H,5H2,1-4H3,(H,12,13)(H,15,16)/t6-,9-/m0/s1
InChIKeyVFLKRTBBZNENTE-RCOVLWMOSA-N
XLogP0.80
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylpentanoic acid (CID 28784213) is (2S,3S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NS(=O)(=O)c1c(C)n[nH]c1C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is VFLKRTBBZNENTE-RCOVLWMOSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-5-6(2)9(11(15)16)14-19(17,18)10-7(3)12-13-8(10)4/h6,9,14H,5H2,1-4H3,(H,12,13)(H,15,16)/t6-,9-/m0/s1.
What are the key properties of (2S,3S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 289.36 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 28784213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).