3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid

C21H23FN2O6 — CID 58143451

IUPAC3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid
SMILESCOC(=O)NC(CC(=O)NC(CC(=O)O)c1ccc(F)cc1)c1cccc(OC)c1
InChIInChI=1S/C21H23FN2O6/c1-29-16-5-3-4-14(10-16)17(24-21(28)30-2)11-19(25)23-18(12-20(26)27)13-6-8-15(22)9-7-13/h3-10,17-18H,11-12H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyCVJUGISEPBPZSO-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.95
Rot. Bonds9

About 3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid

3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid (PubChem CID 58143451) has the molecular formula C21H23FN2O6 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid
PubChem CID58143451
Molecular FormulaC21H23FN2O6
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid
SMILESCOC(=O)NC(CC(=O)NC(CC(=O)O)c1ccc(F)cc1)c1cccc(OC)c1
InChIInChI=1S/C21H23FN2O6/c1-29-16-5-3-4-14(10-16)17(24-21(28)30-2)11-19(25)23-18(12-20(26)27)13-6-8-15(22)9-7-13/h3-10,17-18H,11-12H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyCVJUGISEPBPZSO-UHFFFAOYSA-N
XLogP2.95
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid
CID 45432084
(3R)-3-formamido-3-(3-methoxyphenyl)propanoic acid
CID 78961916
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
3-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 45431827
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343
2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetic acid
CID 22707097
3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid
CID 120684395
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
3-acetamido-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)propanamide
CID 78805825
3-(3-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid
CID 112511466

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid (CID 58143451) is 3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid is COC(=O)NC(CC(=O)NC(CC(=O)O)c1ccc(F)cc1)c1cccc(OC)c1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid?
The InChIKey is CVJUGISEPBPZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O6/c1-29-16-5-3-4-14(10-16)17(24-21(28)30-2)11-19(25)23-18(12-20(26)27)13-6-8-15(22)9-7-13/h3-10,17-18H,11-12H2,1-2H3,(H,23,25)(H,24,28)(H,26,27).
What are the key properties of 3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid?
3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid has a molecular weight of 418.42 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 58143451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).