(2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid

C10H14BrNO2S2 — CID 106443373

IUPAC(2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1cc(Br)cs1)[C@@H](N)C(=O)O
InChIInChI=1S/C10H14BrNO2S2/c1-10(2,8(12)9(13)14)16-5-7-3-6(11)4-15-7/h3-4,8H,5,12H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeySJQAKYZLGKGLOR-QMMMGPOBSA-N
MW324.27 g/mol
LogP2.93
Rot. Bonds5

About (2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid

(2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 106443373) has the molecular formula C10H14BrNO2S2 and a molecular weight of 324.27 g/mol. Its IUPAC name is (2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID106443373
Molecular FormulaC10H14BrNO2S2
Molecular Weight324.27 g/mol
Exact Mass322.96
IUPAC Name(2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1cc(Br)cs1)[C@@H](N)C(=O)O
InChIInChI=1S/C10H14BrNO2S2/c1-10(2,8(12)9(13)14)16-5-7-3-6(11)4-15-7/h3-4,8H,5,12H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeySJQAKYZLGKGLOR-QMMMGPOBSA-N
XLogP2.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443175
(2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid
CID 106443253
(2S)-2-amino-3-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443261
(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
CID 106442450
(2R)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106442394
(2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443196
(2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 106443200
(2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443915
(2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid
CID 106443025
(2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid
CID 106442416
(2R)-2-amino-3-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 106442693
(2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 106443430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid (CID 106443373) is (2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid is CC(C)(SCc1cc(Br)cs1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is SJQAKYZLGKGLOR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14BrNO2S2/c1-10(2,8(12)9(13)14)16-5-7-3-6(11)4-15-7/h3-4,8H,5,12H2,1-2H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid?
(2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 324.27 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 106443373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).