(2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid

C25H31NO3 — CID 69473124

IUPAC(2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid
SMILESCC(C)C[C@H](OC(c1ccccc1)c1ccc(C2=CCCN(C)C2)cc1)C(=O)O
InChIInChI=1S/C25H31NO3/c1-18(2)16-23(25(27)28)29-24(20-8-5-4-6-9-20)21-13-11-19(12-14-21)22-10-7-15-26(3)17-22/h4-6,8-14,18,23-24H,7,15-17H2,1-3H3,(H,27,28)/t23-,24?/m0/s1
InChIKeyRSLASHJJGQKBET-UXMRNZNESA-N
MW393.53 g/mol
LogP5.01
Rot. Bonds8

About (2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid

(2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid (PubChem CID 69473124) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid
PubChem CID69473124
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name(2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid
SMILESCC(C)C[C@H](OC(c1ccccc1)c1ccc(C2=CCCN(C)C2)cc1)C(=O)O
InChIInChI=1S/C25H31NO3/c1-18(2)16-23(25(27)28)29-24(20-8-5-4-6-9-20)21-13-11-19(12-14-21)22-10-7-15-26(3)17-22/h4-6,8-14,18,23-24H,7,15-17H2,1-3H3,(H,27,28)/t23-,24?/m0/s1
InChIKeyRSLASHJJGQKBET-UXMRNZNESA-N
XLogP5.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid (CID 69473124) is (2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid is CC(C)C[C@H](OC(c1ccccc1)c1ccc(C2=CCCN(C)C2)cc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid?
The InChIKey is RSLASHJJGQKBET-UXMRNZNESA-N. The full InChI is InChI=1S/C25H31NO3/c1-18(2)16-23(25(27)28)29-24(20-8-5-4-6-9-20)21-13-11-19(12-14-21)22-10-7-15-26(3)17-22/h4-6,8-14,18,23-24H,7,15-17H2,1-3H3,(H,27,28)/t23-,24?/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid?
(2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid has a molecular weight of 393.53 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid is sourced from PubChem (CID 69473124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).