(2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid

C23H28N2O6 — CID 175784534

IUPAC(2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid
SMILESCOc1ccnc(C(=O)N(C(C)[C@@H](C)c2ccccc2C)[C@@H](C)C(=O)O)c1OC(C)=O
InChIInChI=1S/C23H28N2O6/c1-13-9-7-8-10-18(13)14(2)15(3)25(16(4)23(28)29)22(27)20-21(31-17(5)26)19(30-6)11-12-24-20/h7-12,14-16H,1-6H3,(H,28,29)/t14-,15?,16+/m1/s1
InChIKeyIHUGCAUVCWKPQF-TUOGLVOQSA-N
MW428.49 g/mol
LogP3.43
Rot. Bonds8

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

(2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid (PubChem CID 175784534) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid
PubChem CID175784534
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name(2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid
SMILESCOc1ccnc(C(=O)N(C(C)[C@@H](C)c2ccccc2C)[C@@H](C)C(=O)O)c1OC(C)=O
InChIInChI=1S/C23H28N2O6/c1-13-9-7-8-10-18(13)14(2)15(3)25(16(4)23(28)29)22(27)20-21(31-17(5)26)19(30-6)11-12-24-20/h7-12,14-16H,1-6H3,(H,28,29)/t14-,15?,16+/m1/s1
InChIKeyIHUGCAUVCWKPQF-TUOGLVOQSA-N
XLogP3.43
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-(3-phenylbutan-2-yl)amino]propanoic acid
CID 139466109
[(2S,3R)-3-(2-methylphenyl)butan-2-yl] (2S)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxo-2-propan-2-ylbutanoate
CID 147533185
[(2R,3R)-3-(2-methylphenyl)butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 158460203
[4-methoxy-2-[(3R)-3-methyl-4-[(2S,3S)-3-(2-methylphenyl)butan-2-yl]oxy-4-oxobutanoyl]-3-pyridinyl] benzoate
CID 158141541
[4-methoxy-2-[[(2S)-1-[3-(2-methylphenyl)butan-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 156812688
(2-acetyl-4-methoxy-3-pyridinyl) acetate
CID 58914368
[3-(4-fluoro-2-methylphenyl)-1-phenylbutan-2-yl] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 142299078
3-(4-methoxy-2-methylphenyl)butan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 170314303
[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147923201
(4-methoxy-2-methyl-3-pyridinyl) acetate
CID 139337452
[(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462257
[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199095

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid (CID 175784534) is (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid is COc1ccnc(C(=O)N(C(C)[C@@H](C)c2ccccc2C)[C@@H](C)C(=O)O)c1OC(C)=O.
What is the InChIKey of (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid?
The InChIKey is IHUGCAUVCWKPQF-TUOGLVOQSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-13-9-7-8-10-18(13)14(2)15(3)25(16(4)23(28)29)22(27)20-21(31-17(5)26)19(30-6)11-12-24-20/h7-12,14-16H,1-6H3,(H,28,29)/t14-,15?,16+/m1/s1.
What are the key properties of (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid?
(2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid has a molecular weight of 428.49 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)-[(3S)-3-(2-methylphenyl)butan-2-yl]amino]propanoic acid is sourced from PubChem (CID 175784534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).