1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate

C28H28N2O6 — CID 167542947

IUPAC1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate
SMILESCC(=O)Oc1c(CC=O)ccnc1C(=O)N[C@@H](C)C(=O)OC(C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2O6/c1-18(30-27(33)25-26(36-20(3)32)23(15-17-31)14-16-29-25)28(34)35-19(2)24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-14,16-19,24H,15H2,1-3H3,(H,30,33)/t18-,19?/m0/s1
InChIKeyBKUDOAQRUFMWEM-OYKVQYDMSA-N
MW488.54 g/mol
LogP3.63
Rot. Bonds10

About 1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate

1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate (PubChem CID 167542947) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is 1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Name1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate
PubChem CID167542947
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate
SMILESCC(=O)Oc1c(CC=O)ccnc1C(=O)N[C@@H](C)C(=O)OC(C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2O6/c1-18(30-27(33)25-26(36-20(3)32)23(15-17-31)14-16-29-25)28(34)35-19(2)24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-14,16-19,24H,15H2,1-3H3,(H,30,33)/t18-,19?/m0/s1
InChIKeyBKUDOAQRUFMWEM-OYKVQYDMSA-N
XLogP3.63
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

[2-[[(2S)-1-[(2S)-1,1-diphenylpropan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 121463652
[2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-4-(2-oxoethyl)-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 167544106
[(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462257
[(2S,3R)-3-phenoxyhex-5-en-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466157
[(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462193
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463907
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463453
[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463562
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465979
[(2S,3R)-4-ethyl-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466627
[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463573
[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate
CID 121462581

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of 1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate (CID 167542947) is 1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for 1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for 1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate is CC(=O)Oc1c(CC=O)ccnc1C(=O)N[C@@H](C)C(=O)OC(C)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate?
The InChIKey is BKUDOAQRUFMWEM-OYKVQYDMSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-18(30-27(33)25-26(36-20(3)32)23(15-17-31)14-16-29-25)28(34)35-19(2)24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-14,16-19,24H,15H2,1-3H3,(H,30,33)/t18-,19?/m0/s1.
What are the key properties of 1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate?
1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate has a molecular weight of 488.54 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenylpropan-2-yl (2S)-2-[[3-acetyloxy-4-(2-oxoethyl)pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 167542947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).