(2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid

C16H18N2O4S — CID 177279774

IUPAC(2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid
SMILESCc1ccc(NS(=O)(=O)c2ccccc2)cc1C[C@H](N)C(=O)O
InChIInChI=1S/C16H18N2O4S/c1-11-7-8-13(9-12(11)10-15(17)16(19)20)18-23(21,22)14-5-3-2-4-6-14/h2-9,15,18H,10,17H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyRLDAQUSYKAYJAE-HNNXBMFYSA-N
MW334.40 g/mol
LogP1.75
Rot. Bonds6

About (2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid

(2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid (PubChem CID 177279774) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid
PubChem CID177279774
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid
SMILESCc1ccc(NS(=O)(=O)c2ccccc2)cc1C[C@H](N)C(=O)O
InChIInChI=1S/C16H18N2O4S/c1-11-7-8-13(9-12(11)10-15(17)16(19)20)18-23(21,22)14-5-3-2-4-6-14/h2-9,15,18H,10,17H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyRLDAQUSYKAYJAE-HNNXBMFYSA-N
XLogP1.75
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride
CID 177279796
(2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid
CID 177279905
2-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130041752
2-amino-3-[2-(methanesulfonamido)phenyl]propanoic acid
CID 22395840
ethyl 2-[4-(benzenesulfonamido)phenyl]acetate
CID 23333624
tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279806
4-(benzenesulfonamido)-2-methylbenzenesulfonamide
CID 43246869
2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid
CID 21295204
N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid
CID 21364805
2-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
CID 84791820
2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396432
(2S)-2-[4-(benzenesulfonamido)phenyl]propanamide
CID 23653372

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid (CID 177279774) is (2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid is Cc1ccc(NS(=O)(=O)c2ccccc2)cc1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid?
The InChIKey is RLDAQUSYKAYJAE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-11-7-8-13(9-12(11)10-15(17)16(19)20)18-23(21,22)14-5-3-2-4-6-14/h2-9,15,18H,10,17H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid?
(2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid has a molecular weight of 334.40 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid is sourced from PubChem (CID 177279774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).