(2S)-2-amino-3-(4-benzylsulfonylphenyl)propanoic acid

C16H17NO4S — CID 138858144

IUPAC(2S)-2-amino-3-(4-benzylsulfonylphenyl)propanoic acid
SMILESN[C@@H](Cc1ccc(S(=O)(=O)Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C16H17NO4S/c17-15(16(18)19)10-12-6-8-14(9-7-12)22(20,21)11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1
InChIKeyBVCKCTRGEBBFQJ-HNNXBMFYSA-N
MW319.38 g/mol
LogP1.61
Rot. Bonds6

About (2S)-2-amino-3-(4-benzylsulfonylphenyl)propanoic acid

(2S)-2-amino-3-(4-benzylsulfonylphenyl)propanoic acid (PubChem CID 138858144) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-benzylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-benzylsulfonylphenyl)propanoic acid
PubChem CID138858144
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(2S)-2-amino-3-(4-benzylsulfonylphenyl)propanoic acid
SMILESN[C@@H](Cc1ccc(S(=O)(=O)Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C16H17NO4S/c17-15(16(18)19)10-12-6-8-14(9-7-12)22(20,21)11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1
InChIKeyBVCKCTRGEBBFQJ-HNNXBMFYSA-N
XLogP1.61
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-benzylsulfonylphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-benzylsulfonylphenyl)propanoic acid (CID 138858144) is (2S)-2-amino-3-(4-benzylsulfonylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-benzylsulfonylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-benzylsulfonylphenyl)propanoic acid is N[C@@H](Cc1ccc(S(=O)(=O)Cc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-benzylsulfonylphenyl)propanoic acid?
The InChIKey is BVCKCTRGEBBFQJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17NO4S/c17-15(16(18)19)10-12-6-8-14(9-7-12)22(20,21)11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-benzylsulfonylphenyl)propanoic acid?
(2S)-2-amino-3-(4-benzylsulfonylphenyl)propanoic acid has a molecular weight of 319.38 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-benzylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 138858144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).