(2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid

C27H37N3O4 — CID 25112632

IUPAC(2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC(C)C1CCC(C(=O)N[C@@H](Cc2ccc(OCCN(C)c3ccccn3)cc2)C(=O)O)CC1
InChIInChI=1S/C27H37N3O4/c1-19(2)21-9-11-22(12-10-21)26(31)29-24(27(32)33)18-20-7-13-23(14-8-20)34-17-16-30(3)25-6-4-5-15-28-25/h4-8,13-15,19,21-22,24H,9-12,16-18H2,1-3H3,(H,29,31)(H,32,33)/t21?,22?,24-/m0/s1
InChIKeyWTQUGYVPIWQOTI-IWAAJCSBSA-N
MW467.61 g/mol
LogP4.17
Rot. Bonds11

About (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid

(2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 25112632) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID25112632
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name(2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC(C)C1CCC(C(=O)N[C@@H](Cc2ccc(OCCN(C)c3ccccn3)cc2)C(=O)O)CC1
InChIInChI=1S/C27H37N3O4/c1-19(2)21-9-11-22(12-10-21)26(31)29-24(27(32)33)18-20-7-13-23(14-8-20)34-17-16-30(3)25-6-4-5-15-28-25/h4-8,13-15,19,21-22,24H,9-12,16-18H2,1-3H3,(H,29,31)(H,32,33)/t21?,22?,24-/m0/s1
InChIKeyWTQUGYVPIWQOTI-IWAAJCSBSA-N
XLogP4.17
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (CID 25112632) is (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is CC(C)C1CCC(C(=O)N[C@@H](Cc2ccc(OCCN(C)c3ccccn3)cc2)C(=O)O)CC1.
What is the InChIKey of (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is WTQUGYVPIWQOTI-IWAAJCSBSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-19(2)21-9-11-22(12-10-21)26(31)29-24(27(32)33)18-20-7-13-23(14-8-20)34-17-16-30(3)25-6-4-5-15-28-25/h4-8,13-15,19,21-22,24H,9-12,16-18H2,1-3H3,(H,29,31)(H,32,33)/t21?,22?,24-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
(2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 467.61 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 25112632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).