2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid

C12H15NO6S — CID 60830807

IUPAC2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid
SMILESCSCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)o1
InChIInChI=1S/C12H15NO6S/c1-20-6-7-2-4-9(19-7)11(16)13-8(12(17)18)3-5-10(14)15/h2,4,8H,3,5-6H2,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyZQRZTZPVKGAYDU-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.19
Rot. Bonds8

About 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid

2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid (PubChem CID 60830807) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid
PubChem CID60830807
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid
SMILESCSCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)o1
InChIInChI=1S/C12H15NO6S/c1-20-6-7-2-4-9(19-7)11(16)13-8(12(17)18)3-5-10(14)15/h2,4,8H,3,5-6H2,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyZQRZTZPVKGAYDU-UHFFFAOYSA-N
XLogP1.19
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic 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

(2R)-5-amino-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-5-oxopentanoic acid
CID 107829842
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 43358779
4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
CID 43170140
(2R)-2-[[5-(aminomethyl)furan-2-carbonyl]amino]hexanedioic acid
CID 107835515
(2R)-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-2-phenylacetic acid
CID 61145316
(2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
CID 61172054
N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60637044
N-(4-hydroxy-3-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 113339313
N-[(1R)-2-hydroxy-1-phenylethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 103944448
2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid
CID 43469217
(2R)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]pentanedioic acid
CID 40814315
methyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate
CID 113219425

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid (CID 60830807) is 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid is CSCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)o1.
What is the InChIKey of 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid?
The InChIKey is ZQRZTZPVKGAYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-20-6-7-2-4-9(19-7)11(16)13-8(12(17)18)3-5-10(14)15/h2,4,8H,3,5-6H2,1H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid?
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid has a molecular weight of 301.32 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 60830807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).