(2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide

C12H18N2O4S2 — CID 104908842

IUPAC(2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1cc(S(C)(=O)=O)ccc1O
InChIInChI=1S/C12H18N2O4S2/c1-19-6-5-9(13)12(16)14-10-7-8(20(2,17)18)3-4-11(10)15/h3-4,7,9,15H,5-6,13H2,1-2H3,(H,14,16)/t9-/m1/s1
InChIKeyAQQFGWTUZCRQTP-SECBINFHSA-N
MW318.42 g/mol
LogP0.81
Rot. Bonds6

About (2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide

(2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide (PubChem CID 104908842) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide
PubChem CID104908842
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name(2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1cc(S(C)(=O)=O)ccc1O
InChIInChI=1S/C12H18N2O4S2/c1-19-6-5-9(13)12(16)14-10-7-8(20(2,17)18)3-4-11(10)15/h3-4,7,9,15H,5-6,13H2,1-2H3,(H,14,16)/t9-/m1/s1
InChIKeyAQQFGWTUZCRQTP-SECBINFHSA-N
XLogP0.81
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid
CID 81423030
(2S)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)hexanamide
CID 103950240
(2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)butanamide
CID 81434349
2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)butanediamide
CID 81434078
2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-5-methoxypentanamide
CID 81422440
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid
CID 107265156
(2S)-2-amino-N-(2-methyl-5-methylsulfonylphenyl)pentanamide
CID 107568455
(2R)-2-amino-4-methylsulfanyl-N-(3-sulfamoylphenyl)butanamide
CID 104906786
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 62535735
(2S)-2-amino-N-(2-fluoro-5-methylsulfonylphenyl)hexanamide
CID 107144106
2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 43703439

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide (CID 104908842) is (2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide is CSCC[C@@H](N)C(=O)Nc1cc(S(C)(=O)=O)ccc1O.
What is the InChIKey of (2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide?
The InChIKey is AQQFGWTUZCRQTP-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-19-6-5-9(13)12(16)14-10-7-8(20(2,17)18)3-4-11(10)15/h3-4,7,9,15H,5-6,13H2,1-2H3,(H,14,16)/t9-/m1/s1.
What are the key properties of (2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide?
(2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide has a molecular weight of 318.42 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 104908842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).