(3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C22H24N4O5S — CID 71269434

IUPAC(3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1nn(C)cc1NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H24N4O5S/c1-15-8-6-7-11-17(15)18(12-20(27)28)23-22(29)21-19(13-26(2)24-21)25-32(30,31)14-16-9-4-3-5-10-16/h3-11,13,18,25H,12,14H2,1-2H3,(H,23,29)(H,27,28)/t18-/m0/s1
InChIKeyFNYICAKROASDGN-SFHVURJKSA-N
MW456.52 g/mol
LogP2.62
Rot. Bonds9

About (3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 71269434) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is (3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID71269434
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name(3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1nn(C)cc1NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H24N4O5S/c1-15-8-6-7-11-17(15)18(12-20(27)28)23-22(29)21-19(13-26(2)24-21)25-32(30,31)14-16-9-4-3-5-10-16/h3-11,13,18,25H,12,14H2,1-2H3,(H,23,29)(H,27,28)/t18-/m0/s1
InChIKeyFNYICAKROASDGN-SFHVURJKSA-N
XLogP2.62
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 71269434) is (3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1nn(C)cc1NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is FNYICAKROASDGN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-15-8-6-7-11-17(15)18(12-20(27)28)23-22(29)21-19(13-26(2)24-21)25-32(30,31)14-16-9-4-3-5-10-16/h3-11,13,18,25H,12,14H2,1-2H3,(H,23,29)(H,27,28)/t18-/m0/s1.
What are the key properties of (3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 456.52 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(benzylsulfonylamino)-1-methylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 71269434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).