3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid

C20H23N3O5 — CID 122091291

IUPAC3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid
SMILESCOC(=O)c1ccc(NC(=O)Nc2cccc(CCC(=O)O)c2)c(N(C)C)c1
InChIInChI=1S/C20H23N3O5/c1-23(2)17-12-14(19(26)28-3)8-9-16(17)22-20(27)21-15-6-4-5-13(11-15)7-10-18(24)25/h4-6,8-9,11-12H,7,10H2,1-3H3,(H,24,25)(H2,21,22,27)
InChIKeyQOVYZKDATWQZLJ-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.20
Rot. Bonds7

About 3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid

3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid (PubChem CID 122091291) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid
PubChem CID122091291
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid
SMILESCOC(=O)c1ccc(NC(=O)Nc2cccc(CCC(=O)O)c2)c(N(C)C)c1
InChIInChI=1S/C20H23N3O5/c1-23(2)17-12-14(19(26)28-3)8-9-16(17)22-20(27)21-15-6-4-5-13(11-15)7-10-18(24)25/h4-6,8-9,11-12H,7,10H2,1-3H3,(H,24,25)(H2,21,22,27)
InChIKeyQOVYZKDATWQZLJ-UHFFFAOYSA-N
XLogP3.20
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid with MolForge

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Related Compounds

methyl 3-(dimethylamino)-4-[[3-(methoxymethyl)phenyl]methylcarbamoylamino]benzoate
CID 99795846
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid
CID 122087096
3-[3-[(2-propoxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122074318
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076648
3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076935
3-[3-[[1-(2-methoxyacetyl)-2,3-dihydroindol-4-yl]carbamoylamino]phenyl]propanoic acid
CID 122089802
3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid
CID 122076118
methyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate
CID 99795845
3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122079144
3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122093645

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid (CID 122091291) is 3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid is COC(=O)c1ccc(NC(=O)Nc2cccc(CCC(=O)O)c2)c(N(C)C)c1.
What is the InChIKey of 3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is QOVYZKDATWQZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-23(2)17-12-14(19(26)28-3)8-9-16(17)22-20(27)21-15-6-4-5-13(11-15)7-10-18(24)25/h4-6,8-9,11-12H,7,10H2,1-3H3,(H,24,25)(H2,21,22,27).
What are the key properties of 3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid?
3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 385.42 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122091291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).