4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid

C19H21FN2O3 — CID 122019912

IUPAC4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCC(Cc1cccc(F)c1)N(C)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H21FN2O3/c1-13(10-15-4-3-5-17(20)11-15)22(2)19(25)21-12-14-6-8-16(9-7-14)18(23)24/h3-9,11,13H,10,12H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyZYNAAPIHXBEUQN-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.30
Rot. Bonds6

About 4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid

4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid (PubChem CID 122019912) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid
PubChem CID122019912
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCC(Cc1cccc(F)c1)N(C)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H21FN2O3/c1-13(10-15-4-3-5-17(20)11-15)22(2)19(25)21-12-14-6-8-16(9-7-14)18(23)24/h3-9,11,13H,10,12H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyZYNAAPIHXBEUQN-UHFFFAOYSA-N
XLogP3.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid
CID 122021066
4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020463
4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid
CID 119165629
4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020841
4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid
CID 114828452
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid
CID 122036161
4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122021099
2-[ethyl-[3-[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026375
4-[[[methyl(2-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61197404
2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid
CID 114834825
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61428757

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid (CID 122019912) is 4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid is CC(Cc1cccc(F)c1)N(C)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid?
The InChIKey is ZYNAAPIHXBEUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-13(10-15-4-3-5-17(20)11-15)22(2)19(25)21-12-14-6-8-16(9-7-14)18(23)24/h3-9,11,13H,10,12H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid?
4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid has a molecular weight of 344.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122019912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).