(2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C13H20N2O4S — CID 106443214

IUPAC(2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCN(Cc1ccco1)C(=O)CSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-13(2,11(14)12(17)18)20-8-10(16)15(3)7-9-5-4-6-19-9/h4-6,11H,7-8,14H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyVYPLUWGVDDDYOC-NSHDSACASA-N
MW300.38 g/mol
LogP1.16
Rot. Bonds7

About (2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

(2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 106443214) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID106443214
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name(2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCN(Cc1ccco1)C(=O)CSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-13(2,11(14)12(17)18)20-8-10(16)15(3)7-9-5-4-6-19-9/h4-6,11H,7-8,14H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyVYPLUWGVDDDYOC-NSHDSACASA-N
XLogP1.16
TPSA96.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
CID 106442450
(2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 114189260
2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 66234187
2-(1-aminopropan-2-ylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 66219613
(2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid
CID 106443600
4-amino-N-(furan-2-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120566075
N-(furan-2-ylmethyl)-N,3-dimethylbutanamide
CID 58845598
2-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylacetamide
CID 100708985
5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid
CID 62966065
2-[(3-amino-2-pyridinyl)sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 43300561
2-amino-N-(furan-2-ylmethyl)-N-methylpentanamide;hydrochloride
CID 71757104
N-(furan-2-ylmethyl)-N-methyl-2-(methylamino)acetamide
CID 43396056

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 106443214) is (2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CN(Cc1ccco1)C(=O)CSC(C)(C)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is VYPLUWGVDDDYOC-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-13(2,11(14)12(17)18)20-8-10(16)15(3)7-9-5-4-6-19-9/h4-6,11H,7-8,14H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
(2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.16, 7 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-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106443214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).