(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid

C24H34N4O3 — CID 122587093

IUPAC(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
SMILESCCc1ncc(Nc2cc([C@H](CC)CC(=O)O)ccc2N(CC)C2CCOCC2)cn1
InChIInChI=1S/C24H34N4O3/c1-4-17(14-24(29)30)18-7-8-22(28(6-3)20-9-11-31-12-10-20)21(13-18)27-19-15-25-23(5-2)26-16-19/h7-8,13,15-17,20,27H,4-6,9-12,14H2,1-3H3,(H,29,30)/t17-/m1/s1
InChIKeyNYNADAUEBCPLEW-QGZVFWFLSA-N
MW426.56 g/mol
LogP4.76
Rot. Bonds10

About (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid

(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid (PubChem CID 122587093) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
PubChem CID122587093
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
SMILESCCc1ncc(Nc2cc([C@H](CC)CC(=O)O)ccc2N(CC)C2CCOCC2)cn1
InChIInChI=1S/C24H34N4O3/c1-4-17(14-24(29)30)18-7-8-22(28(6-3)20-9-11-31-12-10-20)21(13-18)27-19-15-25-23(5-2)26-16-19/h7-8,13,15-17,20,27H,4-6,9-12,14H2,1-3H3,(H,29,30)/t17-/m1/s1
InChIKeyNYNADAUEBCPLEW-QGZVFWFLSA-N
XLogP4.76
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586554
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122587043
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122586750
(3R)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587379
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586945
(3S)-3-[3-[(6-methoxy-3-pyridinyl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587252
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid?
The IUPAC name of (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid (CID 122587093) is (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid.
What is the SMILES notation for (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid?
The canonical SMILES for (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid is CCc1ncc(Nc2cc([C@H](CC)CC(=O)O)ccc2N(CC)C2CCOCC2)cn1.
What is the InChIKey of (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid?
The InChIKey is NYNADAUEBCPLEW-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-4-17(14-24(29)30)18-7-8-22(28(6-3)20-9-11-31-12-10-20)21(13-18)27-19-15-25-23(5-2)26-16-19/h7-8,13,15-17,20,27H,4-6,9-12,14H2,1-3H3,(H,29,30)/t17-/m1/s1.
What are the key properties of (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid?
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid has a molecular weight of 426.56 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122587093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).