[(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate

C17H25NO4 — CID 102258710

IUPAC[(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate
SMILESCC(=O)O[C@H](C)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H25NO4/c1-12(21-13(2)19)11-15(14-9-7-6-8-10-14)18-16(20)22-17(3,4)5/h6-10,12,15H,11H2,1-5H3,(H,18,20)/t12-,15+/m1/s1
InChIKeyNIORGVJPPHUAIL-DOMZBBRYSA-N
MW307.39 g/mol
LogP3.59
Rot. Bonds5

About [(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate

[(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate (PubChem CID 102258710) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is [(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate
PubChem CID102258710
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name[(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate
SMILESCC(=O)O[C@H](C)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H25NO4/c1-12(21-13(2)19)11-15(14-9-7-6-8-10-14)18-16(20)22-17(3,4)5/h6-10,12,15H,11H2,1-5H3,(H,18,20)/t12-,15+/m1/s1
InChIKeyNIORGVJPPHUAIL-DOMZBBRYSA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate?
The IUPAC name of [(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate (CID 102258710) is [(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate.
What is the SMILES notation for [(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate?
The canonical SMILES for [(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate is CC(=O)O[C@H](C)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of [(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate?
The InChIKey is NIORGVJPPHUAIL-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(21-13(2)19)11-15(14-9-7-6-8-10-14)18-16(20)22-17(3,4)5/h6-10,12,15H,11H2,1-5H3,(H,18,20)/t12-,15+/m1/s1.
What are the key properties of [(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate?
[(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate has a molecular weight of 307.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate is sourced from PubChem (CID 102258710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).