methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate

C19H21N3O6 — CID 20788800

IUPACmethyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate
SMILESC=CC[C@H](NC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)C(=O)OC
InChIInChI=1S/C19H21N3O6/c1-5-8-13(18(24)27-4)20-17(23)12-9-6-7-10-14(12)28-19-21-15(25-2)11-16(22-19)26-3/h5-7,9-11,13H,1,8H2,2-4H3,(H,20,23)/t13-/m0/s1
InChIKeyKPMLVVJSHQJHKH-ZDUSSCGKSA-N
MW387.39 g/mol
LogP2.13
Rot. Bonds9

About methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate

methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate (PubChem CID 20788800) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate
PubChem CID20788800
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Namemethyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate
SMILESC=CC[C@H](NC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)C(=O)OC
InChIInChI=1S/C19H21N3O6/c1-5-8-13(18(24)27-4)20-17(23)12-9-6-7-10-14(12)28-19-21-15(25-2)11-16(22-19)26-3/h5-7,9-11,13H,1,8H2,2-4H3,(H,20,23)/t13-/m0/s1
InChIKeyKPMLVVJSHQJHKH-ZDUSSCGKSA-N
XLogP2.13
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]propanoate
CID 20788772
prop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate
CID 20788816
diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate
CID 3576006
tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate
CID 20788796
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 3475258
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-[(2S)-2-hydroxypropyl]benzamide
CID 20788759
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 20788818
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
methyl (2S)-2-[[3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carbonyl]amino]-3-phenylpropanoate
CID 20788857
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635
N'-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzohydrazide
CID 4152975

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate (CID 20788800) is methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate is C=CC[C@H](NC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate?
The InChIKey is KPMLVVJSHQJHKH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-5-8-13(18(24)27-4)20-17(23)12-9-6-7-10-14(12)28-19-21-15(25-2)11-16(22-19)26-3/h5-7,9-11,13H,1,8H2,2-4H3,(H,20,23)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate?
methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate has a molecular weight of 387.39 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate is sourced from PubChem (CID 20788800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).