(2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid

C16H25NO3S — CID 106442429

IUPAC(2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
SMILESCc1cc(C)cc(OCCCSC(C)(C)[C@H](N)C(=O)O)c1
InChIInChI=1S/C16H25NO3S/c1-11-8-12(2)10-13(9-11)20-6-5-7-21-16(3,4)14(17)15(18)19/h8-10,14H,5-7,17H2,1-4H3,(H,18,19)/t14-/m1/s1
InChIKeyLHIFDBQDHGLSOU-CQSZACIVSA-N
MW311.45 g/mol
LogP3.00
Rot. Bonds8

About (2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid

(2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid (PubChem CID 106442429) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is (2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
PubChem CID106442429
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name(2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
SMILESCc1cc(C)cc(OCCCSC(C)(C)[C@H](N)C(=O)O)c1
InChIInChI=1S/C16H25NO3S/c1-11-8-12(2)10-13(9-11)20-6-5-7-21-16(3,4)14(17)15(18)19/h8-10,14H,5-7,17H2,1-4H3,(H,18,19)/t14-/m1/s1
InChIKeyLHIFDBQDHGLSOU-CQSZACIVSA-N
XLogP3.00
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Methoxybenzylthio)-2-aminobutanoic acid
CID 44408325
4-(2-Methoxybenzylthio)-2-aminobutanoic acid
CID 44408324
4-(3-(Trifluoromethoxy)benzylthio)-2-aminobutanoic acid
CID 44408245
H-Cys(pMeOBzl)-OH
CID 7009563
(3-Amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide
CID 45266258
(2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid
CID 57380884
(2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanyl-3-methylbutanoic acid
CID 57381098
methyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate
CID 59552570
Methyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate
CID 59552680
Methyl 2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate
CID 72324720
methyl (2S)-2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate
CID 87566052
2-Amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid
CID 87566084

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid (CID 106442429) is (2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid is Cc1cc(C)cc(OCCCSC(C)(C)[C@H](N)C(=O)O)c1.
What is the InChIKey of (2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid?
The InChIKey is LHIFDBQDHGLSOU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-11-8-12(2)10-13(9-11)20-6-5-7-21-16(3,4)14(17)15(18)19/h8-10,14H,5-7,17H2,1-4H3,(H,18,19)/t14-/m1/s1.
What are the key properties of (2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid?
(2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid has a molecular weight of 311.45 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 106442429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).