(2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid

C9H13ClN2O2S2 — CID 106443261

IUPAC(2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1cnc(Cl)s1)[C@@H](N)C(=O)O
InChIInChI=1S/C9H13ClN2O2S2/c1-9(2,6(11)7(13)14)15-4-5-3-12-8(10)16-5/h3,6H,4,11H2,1-2H3,(H,13,14)/t6-/m0/s1
InChIKeyRDVYLACGGWBRJZ-LURJTMIESA-N
MW280.80 g/mol
LogP2.22
Rot. Bonds5

About (2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid

(2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 106443261) has the molecular formula C9H13ClN2O2S2 and a molecular weight of 280.80 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID106443261
Molecular FormulaC9H13ClN2O2S2
Molecular Weight280.80 g/mol
Exact Mass280.01
IUPAC Name(2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1cnc(Cl)s1)[C@@H](N)C(=O)O
InChIInChI=1S/C9H13ClN2O2S2/c1-9(2,6(11)7(13)14)15-4-5-3-12-8(10)16-5/h3,6H,4,11H2,1-2H3,(H,13,14)/t6-/m0/s1
InChIKeyRDVYLACGGWBRJZ-LURJTMIESA-N
XLogP2.22
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid
CID 107773244
(2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443373
(2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid
CID 106443025
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate
CID 79764867
(2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 114189189
(2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid
CID 106443253
(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
CID 106442450
(2S)-2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443279
(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid
CID 106443701
(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443175
(2R)-2-amino-3-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 106442211

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid (CID 106443261) is (2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid is CC(C)(SCc1cnc(Cl)s1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is RDVYLACGGWBRJZ-LURJTMIESA-N. The full InChI is InChI=1S/C9H13ClN2O2S2/c1-9(2,6(11)7(13)14)15-4-5-3-12-8(10)16-5/h3,6H,4,11H2,1-2H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid?
(2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 280.80 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 106443261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).