2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C21H22Cl2FNO4 — CID 58007421

IUPAC2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(c1ccc(Cl)cc1)C(C)(C(=O)O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H22Cl2FNO4/c1-20(2,3)29-19(28)25-17(12-5-8-14(22)9-6-12)21(4,18(26)27)13-7-10-15(23)16(24)11-13/h5-11,17H,1-4H3,(H,25,28)(H,26,27)
InChIKeyBUSABDMHXDEJQZ-UHFFFAOYSA-N
MW442.31 g/mol
LogP5.74
Rot. Bonds5

About 2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 58007421) has the molecular formula C21H22Cl2FNO4 and a molecular weight of 442.31 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID58007421
Molecular FormulaC21H22Cl2FNO4
Molecular Weight442.31 g/mol
Exact Mass441.09
IUPAC Name2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(c1ccc(Cl)cc1)C(C)(C(=O)O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H22Cl2FNO4/c1-20(2,3)29-19(28)25-17(12-5-8-14(22)9-6-12)21(4,18(26)27)13-7-10-15(23)16(24)11-13/h5-11,17H,1-4H3,(H,25,28)(H,26,27)
InChIKeyBUSABDMHXDEJQZ-UHFFFAOYSA-N
XLogP5.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.31
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

3-(4-Chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid
CID 3992301
2-(((Tert-butoxy)carbonyl)amino)-2-(4-chlorophenyl)acetic acid
CID 2756781
3-(4-Tert-butylphenyl)-3-{[(4-chlorophenyl)acetyl]amino}propanoic acid
CID 5038466
Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic acid
CID 2761722
2-(((Tert-butoxy)carbonyl)amino)-2-(3-chloro-4-fluorophenyl)acetic acid
CID 3564185
3-((tert-Butoxycarbonyl)amino)-3-(2-chlorophenyl)propanoic acid
CID 3745697
(S)-3-((tert-butoxycarbonyl)amino)-3-(3-chlorophenyl)propanoic acid
CID 7010273
2-{[(Tert-butoxy)carbonyl]amino}-2-(4-chloro-3-fluorophenyl)acetic acid
CID 22309186
3-(((Tert-butoxy)carbonyl)amino)-2-(4-chlorophenyl)propanoic acid
CID 44607837
(2S, 3S)-3-(Boc-amino)-2-methyl-3-(4-chlorophenyl)propionic acid
CID 71310370
Benzenepropanoic acid, 3-chloro-beta-[[(1,1-dimethylethoxy)carbonyl]amino]-4-fluoro-, (betaR)-
CID 81147529
3-{[(4-Chlorophenyl)acetyl]amino}-3-(4-fluorophenyl)propanoic acid
CID 2980416

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 58007421) is 2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(c1ccc(Cl)cc1)C(C)(C(=O)O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is BUSABDMHXDEJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FNO4/c1-20(2,3)29-19(28)25-17(12-5-8-14(22)9-6-12)21(4,18(26)27)13-7-10-15(23)16(24)11-13/h5-11,17H,1-4H3,(H,25,28)(H,26,27).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 442.31 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 58007421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).