2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid

C15H19N3O4S — CID 120580844

IUPAC2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1ccc(CSc2nccn2C)o1
InChIInChI=1S/C15H19N3O4S/c1-10(2)18(8-13(19)20)14(21)12-5-4-11(22-12)9-23-15-16-6-7-17(15)3/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeySJEBXNVBJDYPDH-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.24
Rot. Bonds7

About 2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid

2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid (PubChem CID 120580844) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid
PubChem CID120580844
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1ccc(CSc2nccn2C)o1
InChIInChI=1S/C15H19N3O4S/c1-10(2)18(8-13(19)20)14(21)12-5-4-11(22-12)9-23-15-16-6-7-17(15)3/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeySJEBXNVBJDYPDH-UHFFFAOYSA-N
XLogP2.24
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid with MolForge

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Related Compounds

N-benzyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propan-2-ylfuran-2-carboxamide
CID 52714765
N-(2-hydroxypropyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 110888106
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 134062990
N-(1-hydroxypropan-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 110888124
N-(2-aminoethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)furan-2-carboxamide
CID 120886036
N-[(2R)-2-(ethylamino)propyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide;dihydrochloride
CID 120654118
N-(3-aminopropyl)-N-benzyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 120649588
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]furan-2-carboxamide
CID 55573363
N-(3-methoxypropyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 134060055
N-(1-amino-4-methylpentan-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 119586050
N-(2-amino-2-oxo-1-phenylethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 55618550
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-piperidin-4-yl-N-propylfuran-2-carboxamide
CID 119823656

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid (CID 120580844) is 2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)c1ccc(CSc2nccn2C)o1.
What is the InChIKey of 2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid?
The InChIKey is SJEBXNVBJDYPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-10(2)18(8-13(19)20)14(21)12-5-4-11(22-12)9-23-15-16-6-7-17(15)3/h4-7,10H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid?
2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid has a molecular weight of 337.40 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120580844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).