3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid

C23H20ClNO6 — CID 67208755

IUPAC3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
SMILESO=C(O)Cc1ccc(C(=O)NC(CC(=O)O)Cc2ccc(-c3cccc(Cl)c3)cc2)o1
InChIInChI=1S/C23H20ClNO6/c24-17-3-1-2-16(11-17)15-6-4-14(5-7-15)10-18(12-21(26)27)25-23(30)20-9-8-19(31-20)13-22(28)29/h1-9,11,18H,10,12-13H2,(H,25,30)(H,26,27)(H,28,29)
InChIKeyXMTDGBQWERKGDE-UHFFFAOYSA-N
MW441.87 g/mol
LogP4.04
Rot. Bonds9

About 3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid

3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid (PubChem CID 67208755) has the molecular formula C23H20ClNO6 and a molecular weight of 441.87 g/mol. Its IUPAC name is 3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
PubChem CID67208755
Molecular FormulaC23H20ClNO6
Molecular Weight441.87 g/mol
Exact Mass441.10
IUPAC Name3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
SMILESO=C(O)Cc1ccc(C(=O)NC(CC(=O)O)Cc2ccc(-c3cccc(Cl)c3)cc2)o1
InChIInChI=1S/C23H20ClNO6/c24-17-3-1-2-16(11-17)15-6-4-14(5-7-15)10-18(12-21(26)27)25-23(30)20-9-8-19(31-20)13-22(28)29/h1-9,11,18H,10,12-13H2,(H,25,30)(H,26,27)(H,28,29)
InChIKeyXMTDGBQWERKGDE-UHFFFAOYSA-N
XLogP4.04
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid with MolForge

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Related Compounds

(3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 59607860
(3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 91550310
4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]carbamoyl]pyridine-2-carboxylic acid
CID 59607578
(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]butanoic acid
CID 141436147
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 67969790
ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate
CID 159012524
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(2-oxo-3-phenylpropanoyl)amino]pentanoic acid
CID 78324883
3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid
CID 67360113
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate
CID 151983451
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]butanoate
CID 59607560
5-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]furan-2-carboxylic acid
CID 67977223

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The IUPAC name of 3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid (CID 67208755) is 3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid.
What is the SMILES notation for 3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The canonical SMILES for 3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid is O=C(O)Cc1ccc(C(=O)NC(CC(=O)O)Cc2ccc(-c3cccc(Cl)c3)cc2)o1.
What is the InChIKey of 3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The InChIKey is XMTDGBQWERKGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO6/c24-17-3-1-2-16(11-17)15-6-4-14(5-7-15)10-18(12-21(26)27)25-23(30)20-9-8-19(31-20)13-22(28)29/h1-9,11,18H,10,12-13H2,(H,25,30)(H,26,27)(H,28,29).
What are the key properties of 3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid has a molecular weight of 441.87 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(carboxymethyl)furan-2-carbonyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid is sourced from PubChem (CID 67208755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).