(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid

C11H13NO7S — CID 102211028

IUPAC(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C11H13NO7S/c1-6-2-4-7(5-3-6)20(18,19)12-8(10(14)15)9(13)11(16)17/h2-5,8-9,12-13H,1H3,(H,14,15)(H,16,17)/t8-,9-/m1/s1
InChIKeyRWHBZXJTXUAQCM-RKDXNWHRSA-N
MW303.29 g/mol
LogP-0.83
Rot. Bonds6

About (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid

(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid (PubChem CID 102211028) has the molecular formula C11H13NO7S and a molecular weight of 303.29 g/mol. Its IUPAC name is (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid
PubChem CID102211028
Molecular FormulaC11H13NO7S
Molecular Weight303.29 g/mol
Exact Mass303.04
IUPAC Name(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C11H13NO7S/c1-6-2-4-7(5-3-6)20(18,19)12-8(10(14)15)9(13)11(16)17/h2-5,8-9,12-13H,1H3,(H,14,15)(H,16,17)/t8-,9-/m1/s1
InChIKeyRWHBZXJTXUAQCM-RKDXNWHRSA-N
XLogP-0.83
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid
CID 11199818
3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 70246349
3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid
CID 59943608
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate
CID 102252319
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid?
The IUPAC name of (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid (CID 102211028) is (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid.
What is the SMILES notation for (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid?
The canonical SMILES for (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid is Cc1ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H](O)C(=O)O)cc1.
What is the InChIKey of (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid?
The InChIKey is RWHBZXJTXUAQCM-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H13NO7S/c1-6-2-4-7(5-3-6)20(18,19)12-8(10(14)15)9(13)11(16)17/h2-5,8-9,12-13H,1H3,(H,14,15)(H,16,17)/t8-,9-/m1/s1.
What are the key properties of (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid?
(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid has a molecular weight of 303.29 g/mol, XLogP of -0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid is sourced from PubChem (CID 102211028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).