prop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate

C22H27N3O6 — CID 20788816

IUPACprop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate
SMILESC=CCOC(=O)[C@@H](NC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)C(C)CC
InChIInChI=1S/C22H27N3O6/c1-6-12-30-21(27)19(14(3)7-2)25-20(26)15-10-8-9-11-16(15)31-22-23-17(28-4)13-18(24-22)29-5/h6,8-11,13-14,19H,1,7,12H2,2-5H3,(H,25,26)/t14?,19-/m0/s1
InChIKeyNWMCBEAFWZEXKH-PKDNWHCCSA-N
MW429.47 g/mol
LogP3.16
Rot. Bonds11

About prop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate

prop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate (PubChem CID 20788816) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate
PubChem CID20788816
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Nameprop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate
SMILESC=CCOC(=O)[C@@H](NC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)C(C)CC
InChIInChI=1S/C22H27N3O6/c1-6-12-30-21(27)19(14(3)7-2)25-20(26)15-10-8-9-11-16(15)31-22-23-17(28-4)13-18(24-22)29-5/h6,8-11,13-14,19H,1,7,12H2,2-5H3,(H,25,26)/t14?,19-/m0/s1
InChIKeyNWMCBEAFWZEXKH-PKDNWHCCSA-N
XLogP3.16
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.16
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

2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 20788818
methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate
CID 20788800
methyl (2R)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]propanoate
CID 20788772
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
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
(2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 61172917
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
CID 56969549
N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
CID 56969761
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635
methyl 2-[[3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carbonyl]amino]-3-methylbutanoate
CID 3528773

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate?
The IUPAC name of prop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate (CID 20788816) is prop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate?
The canonical SMILES for prop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate is C=CCOC(=O)[C@@H](NC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)C(C)CC.
What is the InChIKey of prop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate?
The InChIKey is NWMCBEAFWZEXKH-PKDNWHCCSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-6-12-30-21(27)19(14(3)7-2)25-20(26)15-10-8-9-11-16(15)31-22-23-17(28-4)13-18(24-22)29-5/h6,8-11,13-14,19H,1,7,12H2,2-5H3,(H,25,26)/t14?,19-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate?
prop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate has a molecular weight of 429.47 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 20788816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).