(2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid

C23H37N3O7 — CID 175958310

IUPAC(2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
SMILESCOc1cc(OCC[C@H](C(=O)O)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C23H37N3O7/c1-15(2)13-18(26(7)22(30)33-23(3,4)5)20(27)25(6)17(21(28)29)10-12-32-16-9-11-24-19(14-16)31-8/h9,11,14-15,17-18H,10,12-13H2,1-8H3,(H,28,29)/t17-,18+/m1/s1
InChIKeyKHJJUOKYYYZBSK-MSOLQXFVSA-N
MW467.56 g/mol
LogP3.05
Rot. Bonds11

About (2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid

(2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid (PubChem CID 175958310) has the molecular formula C23H37N3O7 and a molecular weight of 467.56 g/mol. Its IUPAC name is (2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
PubChem CID175958310
Molecular FormulaC23H37N3O7
Molecular Weight467.56 g/mol
Exact Mass467.26
IUPAC Name(2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
SMILESCOc1cc(OCC[C@H](C(=O)O)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C23H37N3O7/c1-15(2)13-18(26(7)22(30)33-23(3,4)5)20(27)25(6)17(21(28)29)10-12-32-16-9-11-24-19(14-16)31-8/h9,11,14-15,17-18H,10,12-13H2,1-8H3,(H,28,29)/t17-,18+/m1/s1
InChIKeyKHJJUOKYYYZBSK-MSOLQXFVSA-N
XLogP3.05
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid with MolForge

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Related Compounds

(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 165125107
2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid
CID 174203031
(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid
CID 165124923
2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid
CID 85313440
tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate
CID 23567010
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
CID 159301489
(2S)-4-bromo-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 174175672
tert-butyl N-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 141416319
(2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 99737404
4-hydroxy-2-methyl-2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
CID 175481483

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid?
The IUPAC name of (2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid (CID 175958310) is (2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid?
The canonical SMILES for (2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid is COc1cc(OCC[C@H](C(=O)O)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C)ccn1.
What is the InChIKey of (2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid?
The InChIKey is KHJJUOKYYYZBSK-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H37N3O7/c1-15(2)13-18(26(7)22(30)33-23(3,4)5)20(27)25(6)17(21(28)29)10-12-32-16-9-11-24-19(14-16)31-8/h9,11,14-15,17-18H,10,12-13H2,1-8H3,(H,28,29)/t17-,18+/m1/s1.
What are the key properties of (2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid?
(2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid has a molecular weight of 467.56 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2-methoxy-4-pyridinyl)oxy]-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid is sourced from PubChem (CID 175958310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).