[(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate

C26H37NO8S — CID 11466597

IUPAC[(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)COC[C@@H](COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C26H37NO8S/c1-26(2,3)34-25(28)27-23(17-31-15-21-11-7-5-8-12-21)18-33-20-24(35-36(4,29)30)19-32-16-22-13-9-6-10-14-22/h5-14,23-24H,15-20H2,1-4H3,(H,27,28)/t23-,24+/m0/s1
InChIKeyOZAUSAYHHOXJDX-BJKOFHAPSA-N
MW523.65 g/mol
LogP3.67
Rot. Bonds15

About [(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate

[(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate (PubChem CID 11466597) has the molecular formula C26H37NO8S and a molecular weight of 523.65 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate
PubChem CID11466597
Molecular FormulaC26H37NO8S
Molecular Weight523.65 g/mol
Exact Mass523.22
IUPAC Name[(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)COC[C@@H](COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C26H37NO8S/c1-26(2,3)34-25(28)27-23(17-31-15-21-11-7-5-8-12-21)18-33-20-24(35-36(4,29)30)19-32-16-22-13-9-6-10-14-22/h5-14,23-24H,15-20H2,1-4H3,(H,27,28)/t23-,24+/m0/s1
InChIKeyOZAUSAYHHOXJDX-BJKOFHAPSA-N
XLogP3.67
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate
CID 134871262
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
tert-butyl N-[(2S)-1-(2-iodo-1,1-diphenylethoxy)-3-phenylmethoxypropan-2-yl]carbamate
CID 68558007
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 167171352
tert-butyl N-[4-(4-methylphenyl)-1-phenylmethoxybutan-2-yl]carbamate
CID 122389860
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate
CID 23034546
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-[1-(furan-2-yl)-3-phenylmethoxypropan-2-yl]carbamate
CID 132916154

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate?
The IUPAC name of [(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate (CID 11466597) is [(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate?
The canonical SMILES for [(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)COC[C@@H](COCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate?
The InChIKey is OZAUSAYHHOXJDX-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H37NO8S/c1-26(2,3)34-25(28)27-23(17-31-15-21-11-7-5-8-12-21)18-33-20-24(35-36(4,29)30)19-32-16-22-13-9-6-10-14-22/h5-14,23-24H,15-20H2,1-4H3,(H,27,28)/t23-,24+/m0/s1.
What are the key properties of [(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate?
[(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate has a molecular weight of 523.65 g/mol, XLogP of 3.67, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate is sourced from PubChem (CID 11466597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).