3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid

C18H21N3O3 — CID 122093877

IUPAC3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cccc(CCC(=O)O)c2)c(C)n1
InChIInChI=1S/C18H21N3O3/c1-11-9-12(2)19-13(3)17(11)21-18(24)20-15-6-4-5-14(10-15)7-8-16(22)23/h4-6,9-10H,7-8H2,1-3H3,(H,22,23)(H2,20,21,24)
InChIKeyVQGXBKVDKJAZGS-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.67
Rot. Bonds5

About 3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid

3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid (PubChem CID 122093877) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid
PubChem CID122093877
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cccc(CCC(=O)O)c2)c(C)n1
InChIInChI=1S/C18H21N3O3/c1-11-9-12(2)19-13(3)17(11)21-18(24)20-15-6-4-5-14(10-15)7-8-16(22)23/h4-6,9-10H,7-8H2,1-3H3,(H,22,23)(H2,20,21,24)
InChIKeyVQGXBKVDKJAZGS-UHFFFAOYSA-N
XLogP3.67
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-N-(2,4,6-trimethyl-3-pyridinyl)butanamide
CID 78883201
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]propanoic acid
CID 115339330
3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
CID 115341020
3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid
CID 122092517
3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076648
3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid
CID 122087096
3-(4-ethylphenyl)-N-(2,4,6-trimethyl-3-pyridinyl)propanamide
CID 78859486
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid
CID 120538137
3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid
CID 122044243

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid (CID 122093877) is 3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid is Cc1cc(C)c(NC(=O)Nc2cccc(CCC(=O)O)c2)c(C)n1.
What is the InChIKey of 3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid?
The InChIKey is VQGXBKVDKJAZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-9-12(2)19-13(3)17(11)21-18(24)20-15-6-4-5-14(10-15)7-8-16(22)23/h4-6,9-10H,7-8H2,1-3H3,(H,22,23)(H2,20,21,24).
What are the key properties of 3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid?
3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122093877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).