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

C12H18N2O4S — CID 114189260

IUPAC(2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCC(=O)NCc1ccco1)[C@@H](N)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-12(2,10(13)11(16)17)19-7-9(15)14-6-8-4-3-5-18-8/h3-5,10H,6-7,13H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyHLIDHTJOAAAUKI-JTQLQIEISA-N
MW286.35 g/mol
LogP0.82
Rot. Bonds7

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

(2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 114189260) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID114189260
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCC(=O)NCc1ccco1)[C@@H](N)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-12(2,10(13)11(16)17)19-7-9(15)14-6-8-4-3-5-18-8/h3-5,10H,6-7,13H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyHLIDHTJOAAAUKI-JTQLQIEISA-N
XLogP0.82
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid
CID 106443600
(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
CID 106442450
(2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443214
(2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443246
3-amino-N-(furan-2-ylmethyl)butanamide
CID 60835501
2-[[4,6-bis[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3116887
N-(furan-2-ylmethyl)-2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanylacetamide
CID 96537321
2-amino-N-(furan-2-ylmethyl)acetamide
CID 7130773
(2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
CID 114189264
N-(furan-2-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylacetamide
CID 35062256
2-(2-amino-4-methylphenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 43302465
2-(2-amino-5-methylphenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 79142309

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 114189260) is (2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)(SCC(=O)NCc1ccco1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is HLIDHTJOAAAUKI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-12(2,10(13)11(16)17)19-7-9(15)14-6-8-4-3-5-18-8/h3-5,10H,6-7,13H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
(2S)-2-amino-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.82, 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-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 114189260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).