tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate

C23H31N3O6 — CID 20788796

IUPACtert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate
SMILESCOc1cc(OC)nc(Oc2ccccc2C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C23H31N3O6/c1-14(2)12-16(21(28)32-23(3,4)5)24-20(27)15-10-8-9-11-17(15)31-22-25-18(29-6)13-19(26-22)30-7/h8-11,13-14,16H,12H2,1-7H3,(H,24,27)/t16-/m0/s1
InChIKeyHXZLCNYXDPVMEJ-INIZCTEOSA-N
MW445.52 g/mol
LogP3.77
Rot. Bonds9

About tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate

tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate (PubChem CID 20788796) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate
PubChem CID20788796
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Nametert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate
SMILESCOc1cc(OC)nc(Oc2ccccc2C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C23H31N3O6/c1-14(2)12-16(21(28)32-23(3,4)5)24-20(27)15-10-8-9-11-17(15)31-22-25-18(29-6)13-19(26-22)30-7/h8-11,13-14,16H,12H2,1-7H3,(H,24,27)/t16-/m0/s1
InChIKeyHXZLCNYXDPVMEJ-INIZCTEOSA-N
XLogP3.77
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2R)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]propanoate
CID 20788772
methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate
CID 20788800
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 3475258
diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate
CID 3576006
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-[(2S)-2-hydroxypropyl]benzamide
CID 20788759
N-(1-amino-4-methyl-1-oxopentan-2-yl)-3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxamide
CID 4642395
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 20788818
prop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate
CID 20788816
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
methyl 2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-2-oxoethoxy]propanoate
CID 18953276
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
CID 56969549
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate (CID 20788796) is tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate is COc1cc(OC)nc(Oc2ccccc2C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate?
The InChIKey is HXZLCNYXDPVMEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-14(2)12-16(21(28)32-23(3,4)5)24-20(27)15-10-8-9-11-17(15)31-22-25-18(29-6)13-19(26-22)30-7/h8-11,13-14,16H,12H2,1-7H3,(H,24,27)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate?
tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate has a molecular weight of 445.52 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 20788796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).