benzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate

C26H27NO5 — CID 102119288

IUPACbenzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate
SMILESO=C[C@H](COCOCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H27NO5/c28-17-25(20-31-21-30-18-23-12-6-2-7-13-23)27(16-22-10-4-1-5-11-22)26(29)32-19-24-14-8-3-9-15-24/h1-15,17,25H,16,18-21H2/t25-/m1/s1
InChIKeySWNYVVRTPULXSR-RUZDIDTESA-N
MW433.50 g/mol
LogP4.58
Rot. Bonds12

About benzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate

benzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate (PubChem CID 102119288) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate
PubChem CID102119288
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Namebenzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate
SMILESO=C[C@H](COCOCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H27NO5/c28-17-25(20-31-21-30-18-23-12-6-2-7-13-23)27(16-22-10-4-1-5-11-22)26(29)32-19-24-14-8-3-9-15-24/h1-15,17,25H,16,18-21H2/t25-/m1/s1
InChIKeySWNYVVRTPULXSR-RUZDIDTESA-N
XLogP4.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 134872641
(2S)-2-(dibenzylamino)-3-phenylmethoxypropanal
CID 11783340
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
benzyl N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 10883306
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230
benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
CID 21045247
[(2R)-1-oxo-3-phenylmethoxypropan-2-yl] carbamate
CID 175249859
(2R)-2-[2-oxoethyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22855125
benzyl N-[(2R)-1,5-diamino-1-oxopentan-2-yl]-N-[(4-hydroxyphenyl)methyl]carbamate
CID 67793119
benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate
CID 78143144
benzyl N-amino-N-benzylcarbamate;hydrochloride
CID 172789622

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate (CID 102119288) is benzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate is O=C[C@H](COCOCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate?
The InChIKey is SWNYVVRTPULXSR-RUZDIDTESA-N. The full InChI is InChI=1S/C26H27NO5/c28-17-25(20-31-21-30-18-23-12-6-2-7-13-23)27(16-22-10-4-1-5-11-22)26(29)32-19-24-14-8-3-9-15-24/h1-15,17,25H,16,18-21H2/t25-/m1/s1.
What are the key properties of benzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate?
benzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate has a molecular weight of 433.50 g/mol, XLogP of 4.58, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate is sourced from PubChem (CID 102119288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).