(3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid

C25H36N4O6S — CID 122587755

IUPAC(3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid
SMILESCCN(c1ccc([C@H](COC(C)C)CC(=O)O)cc1Nc1cnc(OC)nc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C25H36N4O6S/c1-5-29(21-8-10-36(32,33)11-9-21)23-7-6-18(19(13-24(30)31)16-35-17(2)3)12-22(23)28-20-14-26-25(34-4)27-15-20/h6-7,12,14-15,17,19,21,28H,5,8-11,13,16H2,1-4H3,(H,30,31)/t19-/m0/s1
InChIKeyUQNIVXIKALGMBS-IBGZPJMESA-N
MW520.65 g/mol
LogP3.62
Rot. Bonds12

About (3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid

(3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid (PubChem CID 122587755) has the molecular formula C25H36N4O6S and a molecular weight of 520.65 g/mol. Its IUPAC name is (3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid
PubChem CID122587755
Molecular FormulaC25H36N4O6S
Molecular Weight520.65 g/mol
Exact Mass520.24
IUPAC Name(3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid
SMILESCCN(c1ccc([C@H](COC(C)C)CC(=O)O)cc1Nc1cnc(OC)nc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C25H36N4O6S/c1-5-29(21-8-10-36(32,33)11-9-21)23-7-6-18(19(13-24(30)31)16-35-17(2)3)12-22(23)28-20-14-26-25(34-4)27-15-20/h6-7,12,14-15,17,19,21,28H,5,8-11,13,16H2,1-4H3,(H,30,31)/t19-/m0/s1
InChIKeyUQNIVXIKALGMBS-IBGZPJMESA-N
XLogP3.62
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid with MolForge

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Related Compounds

3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586945
(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-[(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
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid
CID 122587402
(3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586029
3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid
CID 122586273
(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586554
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid
CID 122587349

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid?
The IUPAC name of (3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid (CID 122587755) is (3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid.
What is the SMILES notation for (3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid?
The canonical SMILES for (3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid is CCN(c1ccc([C@H](COC(C)C)CC(=O)O)cc1Nc1cnc(OC)nc1)C1CCS(=O)(=O)CC1.
What is the InChIKey of (3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid?
The InChIKey is UQNIVXIKALGMBS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H36N4O6S/c1-5-29(21-8-10-36(32,33)11-9-21)23-7-6-18(19(13-24(30)31)16-35-17(2)3)12-22(23)28-20-14-26-25(34-4)27-15-20/h6-7,12,14-15,17,19,21,28H,5,8-11,13,16H2,1-4H3,(H,30,31)/t19-/m0/s1.
What are the key properties of (3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid?
(3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid has a molecular weight of 520.65 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid is sourced from PubChem (CID 122587755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).