[4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate

C25H30N2O6 — CID 74992060

IUPAC[4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate
SMILESCC(=O)OC1OCN(C(=O)C(NC(=O)OCc2ccccc2)C(C)C)C1Cc1ccccc1
InChIInChI=1S/C25H30N2O6/c1-17(2)22(26-25(30)31-15-20-12-8-5-9-13-20)23(29)27-16-32-24(33-18(3)28)21(27)14-19-10-6-4-7-11-19/h4-13,17,21-22,24H,14-16H2,1-3H3,(H,26,30)
InChIKeyNVKJQZDPANYIKB-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.25
Rot. Bonds8

About [4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate

[4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate (PubChem CID 74992060) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is [4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate.

Molecular Properties

Compound Name[4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate
PubChem CID74992060
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name[4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate
SMILESCC(=O)OC1OCN(C(=O)C(NC(=O)OCc2ccccc2)C(C)C)C1Cc1ccccc1
InChIInChI=1S/C25H30N2O6/c1-17(2)22(26-25(30)31-15-20-12-8-5-9-13-20)23(29)27-16-32-24(33-18(3)28)21(27)14-19-10-6-4-7-11-19/h4-13,17,21-22,24H,14-16H2,1-3H3,(H,26,30)
InChIKeyNVKJQZDPANYIKB-UHFFFAOYSA-N
XLogP3.25
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate with MolForge

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Related Compounds

[1-[[1-(5-acetyloxy-4-benzyl-1,3-oxazolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 142626218
benzyl N-[1-[5-hydroxy-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139783814
[4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate
CID 139783809
benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010
benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56985401
methyl (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 126679490
[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate
CID 54054053
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
[(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate
CID 167610114
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209

Frequently Asked Questions

What is the IUPAC name of [4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate?
The IUPAC name of [4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate (CID 74992060) is [4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate.
What is the SMILES notation for [4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate?
The canonical SMILES for [4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate is CC(=O)OC1OCN(C(=O)C(NC(=O)OCc2ccccc2)C(C)C)C1Cc1ccccc1.
What is the InChIKey of [4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate?
The InChIKey is NVKJQZDPANYIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-17(2)22(26-25(30)31-15-20-12-8-5-9-13-20)23(29)27-16-32-24(33-18(3)28)21(27)14-19-10-6-4-7-11-19/h4-13,17,21-22,24H,14-16H2,1-3H3,(H,26,30).
What are the key properties of [4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate?
[4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate has a molecular weight of 454.52 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate is sourced from PubChem (CID 74992060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).