(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

C25H32N4O3 — CID 135153020

IUPAC(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(C#N)cn1)C1CCOCC1
InChIInChI=1S/C25H32N4O3/c1-17(2)16-29(21-8-10-32-11-9-21)23-6-5-20(18(3)12-25(30)31)13-22(23)28-24-7-4-19(14-26)15-27-24/h4-7,13,15,17-18,21H,8-12,16H2,1-3H3,(H,27,28)(H,30,31)/t18-/m1/s1
InChIKeyBEZJBESCPNKVKK-GOSISDBHSA-N
MW436.56 g/mol
LogP4.92
Rot. Bonds9

About (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid (PubChem CID 135153020) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
PubChem CID135153020
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(C#N)cn1)C1CCOCC1
InChIInChI=1S/C25H32N4O3/c1-17(2)16-29(21-8-10-32-11-9-21)23-6-5-20(18(3)12-25(30)31)13-22(23)28-24-7-4-19(14-26)15-27-24/h4-7,13,15,17-18,21H,8-12,16H2,1-3H3,(H,27,28)(H,30,31)/t18-/m1/s1
InChIKeyBEZJBESCPNKVKK-GOSISDBHSA-N
XLogP4.92
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid (CID 135153020) is (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid is CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(C#N)cn1)C1CCOCC1.
What is the InChIKey of (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?
The InChIKey is BEZJBESCPNKVKK-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-17(2)16-29(21-8-10-32-11-9-21)23-6-5-20(18(3)12-25(30)31)13-22(23)28-24-7-4-19(14-26)15-27-24/h4-7,13,15,17-18,21H,8-12,16H2,1-3H3,(H,27,28)(H,30,31)/t18-/m1/s1.
What are the key properties of (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?
(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid has a molecular weight of 436.56 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid is sourced from PubChem (CID 135153020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).