2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid

C22H26N2O6 — CID 139466109

IUPAC2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid
SMILESCOc1ccnc(C(=O)N(C(C)C(=O)O)C(C)C(C)c2ccccc2)c1OC(C)=O
InChIInChI=1S/C22H26N2O6/c1-13(17-9-7-6-8-10-17)14(2)24(15(3)22(27)28)21(26)19-20(30-16(4)25)18(29-5)11-12-23-19/h6-15H,1-5H3,(H,27,28)
InChIKeyPMBMTPIDKCLYMV-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.12
Rot. Bonds8

About 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid

2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid (PubChem CID 139466109) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid
PubChem CID139466109
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid
SMILESCOc1ccnc(C(=O)N(C(C)C(=O)O)C(C)C(C)c2ccccc2)c1OC(C)=O
InChIInChI=1S/C22H26N2O6/c1-13(17-9-7-6-8-10-17)14(2)24(15(3)22(27)28)21(26)19-20(30-16(4)25)18(29-5)11-12-23-19/h6-15H,1-5H3,(H,27,28)
InChIKeyPMBMTPIDKCLYMV-UHFFFAOYSA-N
XLogP3.12
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid
CID 175784534
[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147923201
(2-acetyl-4-methoxy-3-pyridinyl) acetate
CID 58914368
[(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462257
ethane;[[(Z,2E)-2-ethylidene-1-phenylpent-3-enyl]-methylamino] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 142606583
[2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162759304
[2-[[(1S)-1-(5-benzhydryl-1-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162759236
[(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462193
(4-methoxy-2-methyl-3-pyridinyl) acetate
CID 139337452
[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462451
[(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate
CID 147533185
[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
CID 134294282

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid?
The IUPAC name of 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid (CID 139466109) is 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid?
The canonical SMILES for 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid is COc1ccnc(C(=O)N(C(C)C(=O)O)C(C)C(C)c2ccccc2)c1OC(C)=O.
What is the InChIKey of 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid?
The InChIKey is PMBMTPIDKCLYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-13(17-9-7-6-8-10-17)14(2)24(15(3)22(27)28)21(26)19-20(30-16(4)25)18(29-5)11-12-23-19/h6-15H,1-5H3,(H,27,28).
What are the key properties of 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid?
2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid has a molecular weight of 414.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid is sourced from PubChem (CID 139466109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).