(2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride

C16H19ClN2O4S — CID 177279796

IUPAC(2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2)cc1C[C@H](N)C(=O)O.Cl
InChIInChI=1S/C16H18N2O4S.ClH/c1-11-7-8-14(9-12(11)10-15(17)16(19)20)23(21,22)18-13-5-3-2-4-6-13;/h2-9,15,18H,10,17H2,1H3,(H,19,20);1H/t15-;/m0./s1
InChIKeyDGJXYJSPRWOBIG-RSAXXLAASA-N
MW370.86 g/mol
LogP2.17
Rot. Bonds6

About (2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride

(2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride (PubChem CID 177279796) has the molecular formula C16H19ClN2O4S and a molecular weight of 370.86 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride
PubChem CID177279796
Molecular FormulaC16H19ClN2O4S
Molecular Weight370.86 g/mol
Exact Mass370.08
IUPAC Name(2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2)cc1C[C@H](N)C(=O)O.Cl
InChIInChI=1S/C16H18N2O4S.ClH/c1-11-7-8-14(9-12(11)10-15(17)16(19)20)23(21,22)18-13-5-3-2-4-6-13;/h2-9,15,18H,10,17H2,1H3,(H,19,20);1H/t15-;/m0./s1
InChIKeyDGJXYJSPRWOBIG-RSAXXLAASA-N
XLogP2.17
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid
CID 177279774
(2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid
CID 177279905
2-methyl-5-(phenylsulfamoyl)benzamide
CID 870864
2-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130041752
2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396432
2-amino-3-[2-(methanesulfonamido)phenyl]propanoic acid
CID 22395840
(2S)-2-amino-4-methyl-N-[4-(phenylsulfamoyl)phenyl]pentanamide;hydrochloride
CID 119680202
N-(3-aminobutyl)-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide
CID 119499223
N-methyl-N-[(2-methylphenyl)methyl]-4-(phenylsulfamoyl)benzamide
CID 9368880
3-(aminomethyl)-N-(4-ethylphenyl)-4-methylbenzenesulfonamide
CID 107236787
3-(aminomethyl)-4-fluoro-5-methyl-N-phenylbenzenesulfonamide
CID 81434906
3-amino-4-hydroxy-N-phenylbenzenesulfonamide;hydrochloride
CID 3018876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride (CID 177279796) is (2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride is Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1C[C@H](N)C(=O)O.Cl.
What is the InChIKey of (2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride?
The InChIKey is DGJXYJSPRWOBIG-RSAXXLAASA-N. The full InChI is InChI=1S/C16H18N2O4S.ClH/c1-11-7-8-14(9-12(11)10-15(17)16(19)20)23(21,22)18-13-5-3-2-4-6-13;/h2-9,15,18H,10,17H2,1H3,(H,19,20);1H/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride?
(2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride has a molecular weight of 370.86 g/mol, XLogP of 2.17, 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-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 177279796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).