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

C19H21ClN2O5 — CID 119226607

IUPAC5-[[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2cc(NC(=O)CC(C)C)ccc2Cl)cc1C(=O)O
InChIInChI=1S/C19H21ClN2O5/c1-10(2)6-17(23)22-12-4-5-16(20)15(7-12)18(24)21-9-13-8-14(19(25)26)11(3)27-13/h4-5,7-8,10H,6,9H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyZWFIORBTPDOEEO-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.85
Rot. Bonds7

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

5-[[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119226607) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is 5-[[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119226607
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Name5-[[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2cc(NC(=O)CC(C)C)ccc2Cl)cc1C(=O)O
InChIInChI=1S/C19H21ClN2O5/c1-10(2)6-17(23)22-12-4-5-16(20)15(7-12)18(24)21-9-13-8-14(19(25)26)11(3)27-13/h4-5,7-8,10H,6,9H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyZWFIORBTPDOEEO-UHFFFAOYSA-N
XLogP3.85
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[2-chloro-5-(2-methylpropanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226496
4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid
CID 119240331
5-[[(3,4-dichlorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023110
2-chloro-N-[3-(methylamino)propyl]-5-(3-methylbutanoylamino)benzamide
CID 119430523
5-[[(2-chloro-4-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024294
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
N-(3-aminobutyl)-2-chloro-5-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119495881
N-(3-amino-2-methylpropyl)-2-chloro-5-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119997159
5-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024297
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-(3-methylbutanoylamino)benzamide;hydrochloride
CID 120948248
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-5-(3-methylbutanoylamino)benzamide
CID 110000959
5-[[(3-chloro-4-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 82873027

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119226607) is 5-[[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)c2cc(NC(=O)CC(C)C)ccc2Cl)cc1C(=O)O.
What is the InChIKey of 5-[[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is ZWFIORBTPDOEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-10(2)6-17(23)22-12-4-5-16(20)15(7-12)18(24)21-9-13-8-14(19(25)26)11(3)27-13/h4-5,7-8,10H,6,9H2,1-3H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 5-[[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 392.84 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119226607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).