2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid

C21H21ClFNO6 — CID 71078610

IUPAC2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid
SMILESO=C(CCCc1cc(F)ccc1C(=O)O)NC(Cc1ccccc1Cl)C(O)C(=O)O
InChIInChI=1S/C21H21ClFNO6/c22-16-6-2-1-4-13(16)11-17(19(26)21(29)30)24-18(25)7-3-5-12-10-14(23)8-9-15(12)20(27)28/h1-2,4,6,8-10,17,19,26H,3,5,7,11H2,(H,24,25)(H,27,28)(H,29,30)
InChIKeyMOIHTQJUOMEIMX-UHFFFAOYSA-N
MW437.85 g/mol
LogP2.67
Rot. Bonds10

About 2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid

2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid (PubChem CID 71078610) has the molecular formula C21H21ClFNO6 and a molecular weight of 437.85 g/mol. Its IUPAC name is 2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid
PubChem CID71078610
Molecular FormulaC21H21ClFNO6
Molecular Weight437.85 g/mol
Exact Mass437.10
IUPAC Name2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid
SMILESO=C(CCCc1cc(F)ccc1C(=O)O)NC(Cc1ccccc1Cl)C(O)C(=O)O
InChIInChI=1S/C21H21ClFNO6/c22-16-6-2-1-4-13(16)11-17(19(26)21(29)30)24-18(25)7-3-5-12-10-14(23)8-9-15(12)20(27)28/h1-2,4,6,8-10,17,19,26H,3,5,7,11H2,(H,24,25)(H,27,28)(H,29,30)
InChIKeyMOIHTQJUOMEIMX-UHFFFAOYSA-N
XLogP2.67
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid with MolForge

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Related Compounds

2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid
CID 71073718
2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid
CID 78001960
4-(2-chlorophenyl)-2-hydroxy-3-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid
CID 71479323
4-(2-chlorophenyl)-3-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxybutanoic acid
CID 71479321
bis[2-[(2-chlorophenyl)methyl]-4-fluorophenyl]methanone
CID 123134509
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-hydroxypropanoic acid
CID 80750195
N-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide
CID 22261523
(2R,3R)-4-(2-chlorophenyl)-3-[[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-3-carbonyl]amino]-2-hydroxybutanoic acid
CID 71073925
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79011146
2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid
CID 102616907
N-[1,3-bis(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide
CID 22261775
2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid (CID 71078610) is 2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid is O=C(CCCc1cc(F)ccc1C(=O)O)NC(Cc1ccccc1Cl)C(O)C(=O)O.
What is the InChIKey of 2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid?
The InChIKey is MOIHTQJUOMEIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO6/c22-16-6-2-1-4-13(16)11-17(19(26)21(29)30)24-18(25)7-3-5-12-10-14(23)8-9-15(12)20(27)28/h1-2,4,6,8-10,17,19,26H,3,5,7,11H2,(H,24,25)(H,27,28)(H,29,30).
What are the key properties of 2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid?
2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid has a molecular weight of 437.85 g/mol, XLogP of 2.67, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid is sourced from PubChem (CID 71078610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).