(2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid

C12H15NO6S — CID 107822947

IUPAC(2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@H](CCO)C(=O)O)cc1
InChIInChI=1S/C12H15NO6S/c1-20(18,19)9-4-2-8(3-5-9)11(15)13-10(6-7-14)12(16)17/h2-5,10,14H,6-7H2,1H3,(H,13,15)(H,16,17)/t10-/m1/s1
InChIKeyRZNQMQIWHBFBEW-SNVBAGLBSA-N
MW301.32 g/mol
LogP-0.34
Rot. Bonds6

About (2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid

(2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid (PubChem CID 107822947) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid
PubChem CID107822947
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name(2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@H](CCO)C(=O)O)cc1
InChIInChI=1S/C12H15NO6S/c1-20(18,19)9-4-2-8(3-5-9)11(15)13-10(6-7-14)12(16)17/h2-5,10,14H,6-7H2,1H3,(H,13,15)(H,16,17)/t10-/m1/s1
InChIKeyRZNQMQIWHBFBEW-SNVBAGLBSA-N
XLogP-0.34
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid
CID 107825809
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
4-hydroxy-2-[(4-hydroxybenzoyl)amino]butanoic acid
CID 61243635
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 104934935
4-hydroxy-2-[(4-propan-2-ylbenzoyl)amino]butanoic acid
CID 61243460
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-4-methylsulfonylbenzamide
CID 103940884
(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 107821860
2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 61243816
(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004976
4-hydroxy-2-[[4-(propan-2-yloxymethyl)benzoyl]amino]butanoic acid
CID 61244206

Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid?
The IUPAC name of (2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid (CID 107822947) is (2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid is CS(=O)(=O)c1ccc(C(=O)N[C@H](CCO)C(=O)O)cc1.
What is the InChIKey of (2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid?
The InChIKey is RZNQMQIWHBFBEW-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-20(18,19)9-4-2-8(3-5-9)11(15)13-10(6-7-14)12(16)17/h2-5,10,14H,6-7H2,1H3,(H,13,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid?
(2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid has a molecular weight of 301.32 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 107822947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).