5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid

C18H19ClN2O5 — CID 119246099

IUPAC5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C18H19ClN2O5/c1-10(2)15(21-16(22)12-5-3-4-6-13(12)19)17(23)20-9-11-7-8-14(26-11)18(24)25/h3-8,10,15H,9H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeySMUSGJHAKZNFDK-UHFFFAOYSA-N
MW378.81 g/mol
LogP2.70
Rot. Bonds7

About 5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid

5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 119246099) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is 5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid
PubChem CID119246099
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Name5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C18H19ClN2O5/c1-10(2)15(21-16(22)12-5-3-4-6-13(12)19)17(23)20-9-11-7-8-14(26-11)18(24)25/h3-8,10,15H,9H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeySMUSGJHAKZNFDK-UHFFFAOYSA-N
XLogP2.70
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid
CID 119245822
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 134035358
2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 4837433
2-chloro-N-[3-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-1-oxobutan-2-yl]benzamide
CID 55567492
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]butan-2-yl]benzamide
CID 9300131
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 18774967
2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
CID 46447854
2-chloro-N-[3-methyl-1-oxo-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 24598999
2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 78797095
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119506529

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid (CID 119246099) is 5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is SMUSGJHAKZNFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-10(2)15(21-16(22)12-5-3-4-6-13(12)19)17(23)20-9-11-7-8-14(26-11)18(24)25/h3-8,10,15H,9H2,1-2H3,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid?
5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 378.81 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119246099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).