benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate

C27H35NO7 — CID 134849462

IUPACbenzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccccc1)[C@H](COCc1ccccc1)[C@@H](O)[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C27H35NO7/c1-4-15-28(26(31)33-17-21-13-9-6-10-14-21)22(18-32-16-20-11-7-5-8-12-20)24(29)25(30)23-19-34-27(2,3)35-23/h4-14,22-25,29-30H,1,15-19H2,2-3H3/t22-,23-,24-,25-/m1/s1
InChIKeyZKRWFLOPGDVFDY-ZGFBMJKBSA-N
MW485.58 g/mol
LogP3.27
Rot. Bonds12

About benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate

benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate (PubChem CID 134849462) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate
PubChem CID134849462
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Namebenzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccccc1)[C@H](COCc1ccccc1)[C@@H](O)[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C27H35NO7/c1-4-15-28(26(31)33-17-21-13-9-6-10-14-21)22(18-32-16-20-11-7-5-8-12-20)24(29)25(30)23-19-34-27(2,3)35-23/h4-14,22-25,29-30H,1,15-19H2,2-3H3/t22-,23-,24-,25-/m1/s1
InChIKeyZKRWFLOPGDVFDY-ZGFBMJKBSA-N
XLogP3.27
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate?
The IUPAC name of benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate (CID 134849462) is benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccccc1)[C@H](COCc1ccccc1)[C@@H](O)[C@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate?
The InChIKey is ZKRWFLOPGDVFDY-ZGFBMJKBSA-N. The full InChI is InChI=1S/C27H35NO7/c1-4-15-28(26(31)33-17-21-13-9-6-10-14-21)22(18-32-16-20-11-7-5-8-12-20)24(29)25(30)23-19-34-27(2,3)35-23/h4-14,22-25,29-30H,1,15-19H2,2-3H3/t22-,23-,24-,25-/m1/s1.
What are the key properties of benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate?
benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate has a molecular weight of 485.58 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 134849462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).