(2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid

C12H20N2O3S — CID 101490543

IUPAC(2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid
SMILESCCC1(C)OC(N)=C/C1=N\[C@@H](CCSC)C(=O)O
InChIInChI=1S/C12H20N2O3S/c1-4-12(2)9(7-10(13)17-12)14-8(11(15)16)5-6-18-3/h7-8H,4-6,13H2,1-3H3,(H,15,16)/b14-9+/t8-,12?/m0/s1
InChIKeyGISPKRVFHVDWKZ-RIHURPNVSA-N
MW272.37 g/mol
LogP1.63
Rot. Bonds6

About (2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid (PubChem CID 101490543) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is (2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid
PubChem CID101490543
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name(2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid
SMILESCCC1(C)OC(N)=C/C1=N\[C@@H](CCSC)C(=O)O
InChIInChI=1S/C12H20N2O3S/c1-4-12(2)9(7-10(13)17-12)14-8(11(15)16)5-6-18-3/h7-8H,4-6,13H2,1-3H3,(H,15,16)/b14-9+/t8-,12?/m0/s1
InChIKeyGISPKRVFHVDWKZ-RIHURPNVSA-N
XLogP1.63
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid
CID 154929034
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209
2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
CID 70606122
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid
CID 135737069
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
2-amino-4-methylsulfanylbutanoic acid
CID 876
(1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium
CID 121378904
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid (CID 101490543) is (2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid is CCC1(C)OC(N)=C/C1=N\[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GISPKRVFHVDWKZ-RIHURPNVSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-4-12(2)9(7-10(13)17-12)14-8(11(15)16)5-6-18-3/h7-8H,4-6,13H2,1-3H3,(H,15,16)/b14-9+/t8-,12?/m0/s1.
What are the key properties of (2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 272.37 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 101490543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).