(2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid

C13H19NO5S — CID 104935033

IUPAC(2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid
SMILESCC(CS(=O)(=O)N[C@@H](CCO)C(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO5S/c1-10(11-5-3-2-4-6-11)9-20(18,19)14-12(7-8-15)13(16)17/h2-6,10,12,14-15H,7-9H2,1H3,(H,16,17)/t10?,12-/m0/s1
InChIKeyYAFOTPNPUQKQBB-KFJBMODSSA-N
MW301.36 g/mol
LogP0.55
Rot. Bonds8

About (2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid

(2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid (PubChem CID 104935033) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid
PubChem CID104935033
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name(2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid
SMILESCC(CS(=O)(=O)N[C@@H](CCO)C(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO5S/c1-10(11-5-3-2-4-6-11)9-20(18,19)14-12(7-8-15)13(16)17/h2-6,10,12,14-15H,7-9H2,1H3,(H,16,17)/t10?,12-/m0/s1
InChIKeyYAFOTPNPUQKQBB-KFJBMODSSA-N
XLogP0.55
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-phenylpropylsulfonylamino)butanoic acid
CID 80686458
(2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid
CID 80690279
N-(1,3-dihydroxypropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686550
(2S)-2-(benzylsulfonylamino)-4-hydroxybutanoic acid
CID 104934956
3-(2-phenylpropylsulfonylamino)butanoic acid
CID 80686387
2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244774
N-(2-oxopropyl)-2-phenylpropane-1-sulfonamide
CID 80686698
N-(3-hydroxy-2-methylpropyl)-2-phenylpropane-1-sulfonamide
CID 80686189
2-methyl-2-(2-phenylpropylsulfonylamino)propanoic acid
CID 80686315
(2S)-2-[(2-bromophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935022
4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 61244988
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 104934935

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid (CID 104935033) is (2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid is CC(CS(=O)(=O)N[C@@H](CCO)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid?
The InChIKey is YAFOTPNPUQKQBB-KFJBMODSSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-10(11-5-3-2-4-6-11)9-20(18,19)14-12(7-8-15)13(16)17/h2-6,10,12,14-15H,7-9H2,1H3,(H,16,17)/t10?,12-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid?
(2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid is sourced from PubChem (CID 104935033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).