4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid

C20H26N2O3 — CID 134695884

IUPAC4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid
SMILESC=CC[C@@H]1CC=C[C@@H](C)N1CC(=O)NCc1cc(C(=O)O)ccc1C
InChIInChI=1S/C20H26N2O3/c1-4-6-18-8-5-7-15(3)22(18)13-19(23)21-12-17-11-16(20(24)25)10-9-14(17)2/h4-5,7,9-11,15,18H,1,6,8,12-13H2,2-3H3,(H,21,23)(H,24,25)/t15-,18-/m1/s1
InChIKeyWAFGZKROGOHAHU-CRAIPNDOSA-N
MW342.44 g/mol
LogP2.90
Rot. Bonds7

About 4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid

4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 134695884) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid
PubChem CID134695884
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid
SMILESC=CC[C@@H]1CC=C[C@@H](C)N1CC(=O)NCc1cc(C(=O)O)ccc1C
InChIInChI=1S/C20H26N2O3/c1-4-6-18-8-5-7-15(3)22(18)13-19(23)21-12-17-11-16(20(24)25)10-9-14(17)2/h4-5,7,9-11,15,18H,1,6,8,12-13H2,2-3H3,(H,21,23)(H,24,25)/t15-,18-/m1/s1
InChIKeyWAFGZKROGOHAHU-CRAIPNDOSA-N
XLogP2.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid (CID 134695884) is 4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid is C=CC[C@@H]1CC=C[C@@H](C)N1CC(=O)NCc1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid?
The InChIKey is WAFGZKROGOHAHU-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-4-6-18-8-5-7-15(3)22(18)13-19(23)21-12-17-11-16(20(24)25)10-9-14(17)2/h4-5,7,9-11,15,18H,1,6,8,12-13H2,2-3H3,(H,21,23)(H,24,25)/t15-,18-/m1/s1.
What are the key properties of 4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid?
4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 342.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 134695884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).