[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate

C20H28N2O6 — CID 54054053

IUPAC[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O6/c1-13(2)11-17(22-20(25)27-12-15-7-5-4-6-8-15)18(24)21-16-9-10-26-19(16)28-14(3)23/h4-8,13,16-17,19H,9-12H2,1-3H3,(H,21,24)(H,22,25)/t16-,17-,19-/m0/s1
InChIKeyLUZCZSOSKKJCEJ-LNLFQRSKSA-N
MW392.45 g/mol
LogP2.12
Rot. Bonds8

About [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate

[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate (PubChem CID 54054053) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate
PubChem CID54054053
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O6/c1-13(2)11-17(22-20(25)27-12-15-7-5-4-6-8-15)18(24)21-16-9-10-26-19(16)28-14(3)23/h4-8,13,16-17,19H,9-12H2,1-3H3,(H,21,24)(H,22,25)/t16-,17-,19-/m0/s1
InChIKeyLUZCZSOSKKJCEJ-LNLFQRSKSA-N
XLogP2.12
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10793827
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-oxolan-3-yl]amino]pentan-2-yl]carbamate
CID 123959653
[(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate
CID 67698910
benzyl N-[(2S)-1-[[(3S)-2-methoxyoxolan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 70116559
benzyl N-[1-[(2-hydroxyoxolan-3-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 22444833
benzyl N-[(2S)-4-methyl-1-[[(1S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxocyclohexyl]amino]-1-oxopentan-2-yl]carbamate
CID 10627712
benzyl N-[1-[(3,4-dioxooxazocan-5-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138730509
benzyl N-[(2S)-1-[3-hydroxy-4-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57011460
benzyl N-[1-[(2-hydroxyoxolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22444784
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate?
The IUPAC name of [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate (CID 54054053) is [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate?
The canonical SMILES for [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate is CC(=O)O[C@@H]1OCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate?
The InChIKey is LUZCZSOSKKJCEJ-LNLFQRSKSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-13(2)11-17(22-20(25)27-12-15-7-5-4-6-8-15)18(24)21-16-9-10-26-19(16)28-14(3)23/h4-8,13,16-17,19H,9-12H2,1-3H3,(H,21,24)(H,22,25)/t16-,17-,19-/m0/s1.
What are the key properties of [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate?
[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate has a molecular weight of 392.45 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate is sourced from PubChem (CID 54054053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).