(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide

C14H21NO3S — CID 46830480

IUPAC(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
SMILESCSc1ccc(CNC(=O)[C@H](O)C(C)(C)CO)cc1
InChIInChI=1S/C14H21NO3S/c1-14(2,9-16)12(17)13(18)15-8-10-4-6-11(19-3)7-5-10/h4-7,12,16-17H,8-9H2,1-3H3,(H,15,18)/t12-/m0/s1
InChIKeyWMCPZIRUNVRKGA-LBPRGKRZSA-N
MW283.39 g/mol
LogP1.40
Rot. Bonds6

About (2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide

(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide (PubChem CID 46830480) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is (2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
PubChem CID46830480
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
SMILESCSc1ccc(CNC(=O)[C@H](O)C(C)(C)CO)cc1
InChIInChI=1S/C14H21NO3S/c1-14(2,9-16)12(17)13(18)15-8-10-4-6-11(19-3)7-5-10/h4-7,12,16-17H,8-9H2,1-3H3,(H,15,18)/t12-/m0/s1
InChIKeyWMCPZIRUNVRKGA-LBPRGKRZSA-N
XLogP1.40
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 7335953
3-amino-2-hydroxy-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115180561
2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186573
N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118353377
(2R)-N-[3-(benzylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25172418
N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide
CID 115166260
(2R)-2,4-dihydroxy-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 25170715
2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186990
2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
CID 119302802
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea
CID 111505269
2-amino-3-methyl-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
CID 119747912
N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 123259068

Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide?
The IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide (CID 46830480) is (2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide.
What is the SMILES notation for (2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide?
The canonical SMILES for (2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide is CSc1ccc(CNC(=O)[C@H](O)C(C)(C)CO)cc1.
What is the InChIKey of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide?
The InChIKey is WMCPZIRUNVRKGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-14(2,9-16)12(17)13(18)15-8-10-4-6-11(19-3)7-5-10/h4-7,12,16-17H,8-9H2,1-3H3,(H,15,18)/t12-/m0/s1.
What are the key properties of (2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide?
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide has a molecular weight of 283.39 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide is sourced from PubChem (CID 46830480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).