(2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid

C16H22ClN3O5S — CID 68842847

IUPAC(2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid
SMILESCC[C@@](Cc1ccc(O)cc1)(NS(=O)(=O)C1C(C)=NN(C)C1Cl)C(=O)O
InChIInChI=1S/C16H22ClN3O5S/c1-4-16(15(22)23,9-11-5-7-12(21)8-6-11)19-26(24,25)13-10(2)18-20(3)14(13)17/h5-8,13-14,19,21H,4,9H2,1-3H3,(H,22,23)/t13?,14?,16-/m0/s1
InChIKeyJTSTTXISLKVQPK-XUJLQICISA-N
MW403.89 g/mol
LogP1.34
Rot. Bonds7

About (2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid

(2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid (PubChem CID 68842847) has the molecular formula C16H22ClN3O5S and a molecular weight of 403.89 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid
PubChem CID68842847
Molecular FormulaC16H22ClN3O5S
Molecular Weight403.89 g/mol
Exact Mass403.10
IUPAC Name(2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid
SMILESCC[C@@](Cc1ccc(O)cc1)(NS(=O)(=O)C1C(C)=NN(C)C1Cl)C(=O)O
InChIInChI=1S/C16H22ClN3O5S/c1-4-16(15(22)23,9-11-5-7-12(21)8-6-11)19-26(24,25)13-10(2)18-20(3)14(13)17/h5-8,13-14,19,21H,4,9H2,1-3H3,(H,22,23)/t13?,14?,16-/m0/s1
InChIKeyJTSTTXISLKVQPK-XUJLQICISA-N
XLogP1.34
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid (CID 68842847) is (2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid is CC[C@@](Cc1ccc(O)cc1)(NS(=O)(=O)C1C(C)=NN(C)C1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid?
The InChIKey is JTSTTXISLKVQPK-XUJLQICISA-N. The full InChI is InChI=1S/C16H22ClN3O5S/c1-4-16(15(22)23,9-11-5-7-12(21)8-6-11)19-26(24,25)13-10(2)18-20(3)14(13)17/h5-8,13-14,19,21H,4,9H2,1-3H3,(H,22,23)/t13?,14?,16-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid?
(2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid has a molecular weight of 403.89 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl)sulfonylamino]-2-[(4-hydroxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 68842847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).