(2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid

C14H22N2O4S — CID 177279905

IUPAC(2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)NCC(C)C)cc1C[C@H](N)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-9(2)8-16-21(19,20)12-5-4-10(3)11(6-12)7-13(15)14(17)18/h4-6,9,13,16H,7-8,15H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyKMLHSQSLELMQTB-ZDUSSCGKSA-N
MW314.41 g/mol
LogP0.88
Rot. Bonds7

About (2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid

(2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid (PubChem CID 177279905) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid
PubChem CID177279905
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name(2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)NCC(C)C)cc1C[C@H](N)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-9(2)8-16-21(19,20)12-5-4-10(3)11(6-12)7-13(15)14(17)18/h4-6,9,13,16H,7-8,15H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyKMLHSQSLELMQTB-ZDUSSCGKSA-N
XLogP0.88
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.88
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-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid
CID 177279774
2-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130041752
4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 112737375
3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 62675880
2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396432
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
3-amino-4-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43256978
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)propanamide
CID 51159054
2-methyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117394355
N-[(2R)-2-aminopropyl]-3-bromo-4-methylbenzenesulfonamide
CID 124628497
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid (CID 177279905) is (2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid is Cc1ccc(S(=O)(=O)NCC(C)C)cc1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid?
The InChIKey is KMLHSQSLELMQTB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-9(2)8-16-21(19,20)12-5-4-10(3)11(6-12)7-13(15)14(17)18/h4-6,9,13,16H,7-8,15H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid?
(2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid has a molecular weight of 314.41 g/mol, XLogP of 0.88, 7 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-(2-methylpropylsulfamoyl)phenyl]propanoic acid is sourced from PubChem (CID 177279905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).