4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid

C20H19ClFNO5 — CID 59607840

IUPAC4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C20H19ClFNO5/c21-14-5-6-17(22)16(10-14)13-3-1-12(2-4-13)9-15(11-20(27)28)23-18(24)7-8-19(25)26/h1-6,10,15H,7-9,11H2,(H,23,24)(H,25,26)(H,27,28)/t15-/m1/s1
InChIKeyQFGAEGHHYXBWGT-OAHLLOKOSA-N
MW407.83 g/mol
LogP3.51
Rot. Bonds9

About 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid

4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59607840) has the molecular formula C20H19ClFNO5 and a molecular weight of 407.83 g/mol. Its IUPAC name is 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
PubChem CID59607840
Molecular FormulaC20H19ClFNO5
Molecular Weight407.83 g/mol
Exact Mass407.09
IUPAC Name4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C20H19ClFNO5/c21-14-5-6-17(22)16(10-14)13-3-1-12(2-4-13)9-15(11-20(27)28)23-18(24)7-8-19(25)26/h1-6,10,15H,7-9,11H2,(H,23,24)(H,25,26)(H,27,28)/t15-/m1/s1
InChIKeyQFGAEGHHYXBWGT-OAHLLOKOSA-N
XLogP3.51
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 59607818
4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607602
ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
[3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid
CID 90331818
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid
CID 122447009
(3R)-4-[2-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid
CID 90344295
4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 167728511
(3R)-4-[4-(2-fluoro-5-iodophenyl)phenyl]-3-(1,3-oxazole-5-carbonylamino)butanoic acid
CID 163637836
4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
CID 82350545
3-[4-(5-chloro-2-fluorophenyl)phenoxy]propanoic acid
CID 171854747
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-4-oxobutanoic acid
CID 59607891
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid (CID 59607840) is 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1.
What is the InChIKey of 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is QFGAEGHHYXBWGT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19ClFNO5/c21-14-5-6-17(22)16(10-14)13-3-1-12(2-4-13)9-15(11-20(27)28)23-18(24)7-8-19(25)26/h1-6,10,15H,7-9,11H2,(H,23,24)(H,25,26)(H,27,28)/t15-/m1/s1.
What are the key properties of 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 407.83 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59607840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).