benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate

C25H31NO6 — CID 146169724

IUPACbenzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](OCc1ccccc1)C1CO1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO6/c1-25(2,3)32-24(28)26-20(23(27)31-16-19-12-8-5-9-13-19)14-21(22-17-30-22)29-15-18-10-6-4-7-11-18/h4-13,20-22H,14-17H2,1-3H3,(H,26,28)/t20-,21-,22?/m0/s1
InChIKeyWVXZQPFUYRRNLU-LGTSYYJHSA-N
MW441.52 g/mol
LogP4.00
Rot. Bonds10

About benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate

benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate (PubChem CID 146169724) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate
PubChem CID146169724
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Namebenzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](OCc1ccccc1)C1CO1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO6/c1-25(2,3)32-24(28)26-20(23(27)31-16-19-12-8-5-9-13-19)14-21(22-17-30-22)29-15-18-10-6-4-7-11-18/h4-13,20-22H,14-17H2,1-3H3,(H,26,28)/t20-,21-,22?/m0/s1
InChIKeyWVXZQPFUYRRNLU-LGTSYYJHSA-N
XLogP4.00
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate 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 benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate?
The IUPAC name of benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate (CID 146169724) is benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate.
What is the SMILES notation for benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate?
The canonical SMILES for benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate is CC(C)(C)OC(=O)N[C@@H](C[C@H](OCc1ccccc1)C1CO1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate?
The InChIKey is WVXZQPFUYRRNLU-LGTSYYJHSA-N. The full InChI is InChI=1S/C25H31NO6/c1-25(2,3)32-24(28)26-20(23(27)31-16-19-12-8-5-9-13-19)14-21(22-17-30-22)29-15-18-10-6-4-7-11-18/h4-13,20-22H,14-17H2,1-3H3,(H,26,28)/t20-,21-,22?/m0/s1.
What are the key properties of benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate?
benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate has a molecular weight of 441.52 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(oxiran-2-yl)-4-phenylmethoxybutanoate is sourced from PubChem (CID 146169724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).