(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid

C25H36N4O3 — CID 122586554

IUPAC(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(Nc2ccc(N(C)C)nc2)c1
InChIInChI=1S/C25H36N4O3/c1-5-18(16-25(30)31)19-7-9-23(29(6-2)21-11-13-32-14-12-21)22(15-19)27-20-8-10-24(26-17-20)28(3)4/h7-10,15,17-18,21,27H,5-6,11-14,16H2,1-4H3,(H,30,31)/t18-/m0/s1
InChIKeyRJPZJOQVGZKBMC-SFHVURJKSA-N
MW440.59 g/mol
LogP4.86
Rot. Bonds10

About (3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid

(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid (PubChem CID 122586554) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is (3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
PubChem CID122586554
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(Nc2ccc(N(C)C)nc2)c1
InChIInChI=1S/C25H36N4O3/c1-5-18(16-25(30)31)19-7-9-23(29(6-2)21-11-13-32-14-12-21)22(15-19)27-20-8-10-24(26-17-20)28(3)4/h7-10,15,17-18,21,27H,5-6,11-14,16H2,1-4H3,(H,30,31)/t18-/m0/s1
InChIKeyRJPZJOQVGZKBMC-SFHVURJKSA-N
XLogP4.86
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122587093
(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
(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-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355
(3R)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587379
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586945
(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 (3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid?
The IUPAC name of (3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid (CID 122586554) is (3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid.
What is the SMILES notation for (3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid?
The canonical SMILES for (3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid is CC[C@@H](CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(Nc2ccc(N(C)C)nc2)c1.
What is the InChIKey of (3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid?
The InChIKey is RJPZJOQVGZKBMC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-5-18(16-25(30)31)19-7-9-23(29(6-2)21-11-13-32-14-12-21)22(15-19)27-20-8-10-24(26-17-20)28(3)4/h7-10,15,17-18,21,27H,5-6,11-14,16H2,1-4H3,(H,30,31)/t18-/m0/s1.
What are the key properties of (3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid?
(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid has a molecular weight of 440.59 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122586554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).