5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid

C18H19ClN2O5 — CID 119226496

IUPAC5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2cc(NC(=O)C(C)C)ccc2Cl)cc1C(=O)O
InChIInChI=1S/C18H19ClN2O5/c1-9(2)16(22)21-11-4-5-15(19)14(6-11)17(23)20-8-12-7-13(18(24)25)10(3)26-12/h4-7,9H,8H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyXBRDHVVFKZKUAP-UHFFFAOYSA-N
MW378.81 g/mol
LogP3.46
Rot. Bonds6

About 5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119226496) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is 5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119226496
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Name5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2cc(NC(=O)C(C)C)ccc2Cl)cc1C(=O)O
InChIInChI=1S/C18H19ClN2O5/c1-9(2)16(22)21-11-4-5-15(19)14(6-11)17(23)20-8-12-7-13(18(24)25)10(3)26-12/h4-7,9H,8H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyXBRDHVVFKZKUAP-UHFFFAOYSA-N
XLogP3.46
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226607
5-[[(3,4-dichlorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023110
5-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024297
2-chloro-N-methyl-5-(2-methylpropanoylamino)benzamide
CID 47263248
5-[[(2-chloro-4-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024294
2-chloro-N-[2-(methylamino)ethyl]-5-(2-methylpropanoylamino)benzamide
CID 119504443
N-(2-amino-2-methylpropyl)-2-chloro-5-(2-methylpropanoylamino)benzamide
CID 119630765
5-[[(3-chloro-4-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 82873027
2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-(2-methylpropanoylamino)benzamide
CID 111483491
5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103232935
5-[[(2-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61025078
5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226734

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119226496) is 5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)c2cc(NC(=O)C(C)C)ccc2Cl)cc1C(=O)O.
What is the InChIKey of 5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is XBRDHVVFKZKUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-9(2)16(22)21-11-4-5-15(19)14(6-11)17(23)20-8-12-7-13(18(24)25)10(3)26-12/h4-7,9H,8H2,1-3H3,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 378.81 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119226496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).