(2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid

C13H20N2O4S — CID 106443600

IUPAC(2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid
SMILESCC(SC(C)(C)[C@@H](N)C(=O)O)C(=O)NCc1ccco1
InChIInChI=1S/C13H20N2O4S/c1-8(20-13(2,3)10(14)12(17)18)11(16)15-7-9-5-4-6-19-9/h4-6,8,10H,7,14H2,1-3H3,(H,15,16)(H,17,18)/t8?,10-/m0/s1
InChIKeyIBMGKKIWNBSPDL-HTLJXXAVSA-N
MW300.38 g/mol
LogP1.21
Rot. Bonds7

About (2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid

(2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid (PubChem CID 106443600) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid
PubChem CID106443600
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name(2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid
SMILESCC(SC(C)(C)[C@@H](N)C(=O)O)C(=O)NCc1ccco1
InChIInChI=1S/C13H20N2O4S/c1-8(20-13(2,3)10(14)12(17)18)11(16)15-7-9-5-4-6-19-9/h4-6,8,10H,7,14H2,1-3H3,(H,15,16)(H,17,18)/t8?,10-/m0/s1
InChIKeyIBMGKKIWNBSPDL-HTLJXXAVSA-N
XLogP1.21
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 114189260
(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
CID 106442450
(2R)-N-(furan-2-ylmethyl)-2-hydroxypropanamide
CID 93242884
(2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443214
(2S)-2-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]oxypropanoic acid
CID 104876319
3-amino-N-(furan-2-ylmethyl)butanamide
CID 60835501
4-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 113235988
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-phenylsulfanylpropanamide
CID 24550978
2-(furan-2-ylmethylcarbamoylamino)propanoic acid
CID 4273789
N-(furan-2-ylmethyl)-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propanamide
CID 106189742
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
(2S)-2-amino-N-[2-(furan-2-yl)ethyl]propanamide
CID 61147120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid (CID 106443600) is (2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid is CC(SC(C)(C)[C@@H](N)C(=O)O)C(=O)NCc1ccco1.
What is the InChIKey of (2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid?
The InChIKey is IBMGKKIWNBSPDL-HTLJXXAVSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-8(20-13(2,3)10(14)12(17)18)11(16)15-7-9-5-4-6-19-9/h4-6,8,10H,7,14H2,1-3H3,(H,15,16)(H,17,18)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid?
(2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106443600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).