(2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid

C15H18N2O2S2 — CID 106443200

IUPAC(2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
SMILESCC(C)(SCc1csc(-c2ccccc2)n1)[C@@H](N)C(=O)O
InChIInChI=1S/C15H18N2O2S2/c1-15(2,12(16)14(18)19)21-9-11-8-20-13(17-11)10-6-4-3-5-7-10/h3-8,12H,9,16H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyPOPRDIHBYLRYLF-LBPRGKRZSA-N
MW322.46 g/mol
LogP3.23
Rot. Bonds6

About (2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid

(2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid (PubChem CID 106443200) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
PubChem CID106443200
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name(2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
SMILESCC(C)(SCc1csc(-c2ccccc2)n1)[C@@H](N)C(=O)O
InChIInChI=1S/C15H18N2O2S2/c1-15(2,12(16)14(18)19)21-9-11-8-20-13(17-11)10-6-4-3-5-7-10/h3-8,12H,9,16H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyPOPRDIHBYLRYLF-LBPRGKRZSA-N
XLogP3.23
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 106443604
2-(2-phenyl-1,3-thiazol-4-yl)acetohydrazide
CID 2740630
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
ethane;4-ethyl-2-phenyl-1,3-thiazole
CID 91427044
4-ethyl-2-phenyl-1,3-thiazole;dihydrochloride
CID 118514483
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]nonanamide
CID 175903171
2-methyl-4-(2-phenyl-1,3-thiazol-4-yl)butan-2-amine
CID 116888515
(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443175
(2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443373
(2-phenyl-1,3-thiazol-4-yl)methyl N'-aminocarbamimidothioate
CID 77060944
(2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 106442693
2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid
CID 148689231

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid (CID 106443200) is (2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid is CC(C)(SCc1csc(-c2ccccc2)n1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid?
The InChIKey is POPRDIHBYLRYLF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-15(2,12(16)14(18)19)21-9-11-8-20-13(17-11)10-6-4-3-5-7-10/h3-8,12H,9,16H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid?
(2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid has a molecular weight of 322.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 106443200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).