(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid

C10H15NO3S — CID 106442450

IUPAC(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(SCc1ccco1)[C@H](N)C(=O)O
InChIInChI=1S/C10H15NO3S/c1-10(2,8(11)9(12)13)15-6-7-4-3-5-14-7/h3-5,8H,6,11H2,1-2H3,(H,12,13)/t8-/m1/s1
InChIKeyXXPXKMLOABBTJI-MRVPVSSYSA-N
MW229.30 g/mol
LogP1.70
Rot. Bonds5

About (2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid

(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid (PubChem CID 106442450) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is (2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
PubChem CID106442450
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(SCc1ccco1)[C@H](N)C(=O)O
InChIInChI=1S/C10H15NO3S/c1-10(2,8(11)9(12)13)15-6-7-4-3-5-14-7/h3-5,8H,6,11H2,1-2H3,(H,12,13)/t8-/m1/s1
InChIKeyXXPXKMLOABBTJI-MRVPVSSYSA-N
XLogP1.70
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 114189260
(2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443214
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
(2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid
CID 106443600
(2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443196
2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid
CID 88542367
(2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid
CID 106443253
(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid
CID 106443701
2-(furan-2-ylmethyl)-2-methylbutanoic acid
CID 62998305
(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
CID 114189359
(2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 106443200
(2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 106443604

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid (CID 106442450) is (2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid is CC(C)(SCc1ccco1)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid?
The InChIKey is XXPXKMLOABBTJI-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-10(2,8(11)9(12)13)15-6-7-4-3-5-14-7/h3-5,8H,6,11H2,1-2H3,(H,12,13)/t8-/m1/s1.
What are the key properties of (2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid?
(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid has a molecular weight of 229.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 106442450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).