benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C24H30N2O6 — CID 58017413

IUPACbenzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)[C@H](CO)CC1CCCOC1)OCc1ccccc1
InChIInChI=1S/C24H30N2O6/c27-15-22(14-21-12-7-13-30-16-21)26(24(29)32-18-20-10-5-2-6-11-20)25-23(28)31-17-19-8-3-1-4-9-19/h1-6,8-11,21-22,27H,7,12-18H2,(H,25,28)/t21?,22-/m0/s1
InChIKeyWWPWJVLEFGBQNB-KEKNWZKVSA-N
MW442.51 g/mol
LogP3.64
Rot. Bonds8

About benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 58017413) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID58017413
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Namebenzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)[C@H](CO)CC1CCCOC1)OCc1ccccc1
InChIInChI=1S/C24H30N2O6/c27-15-22(14-21-12-7-13-30-16-21)26(24(29)32-18-20-10-5-2-6-11-20)25-23(28)31-17-19-8-3-1-4-9-19/h1-6,8-11,21-22,27H,7,12-18H2,(H,25,28)/t21?,22-/m0/s1
InChIKeyWWPWJVLEFGBQNB-KEKNWZKVSA-N
XLogP3.64
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 97301501
benzyl N-[2-hydroxy-1-(oxan-3-yl)ethyl]carbamate
CID 131112682
[(2R)-3-[(3S)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 124561536
[(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 59364367
(2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid
CID 141117139
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
(3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941288
phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 101057216
2-(oxolan-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309313
benzyl N-[(2R)-1-hydroxy-3-(oxolan-2-yl)propan-2-yl]carbamate
CID 169233311
benzyl N-[(3S,4S)-3-methyloxan-4-yl]carbamate
CID 59735018
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 58017413) is benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is O=C(NN(C(=O)OCc1ccccc1)[C@H](CO)CC1CCCOC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is WWPWJVLEFGBQNB-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H30N2O6/c27-15-22(14-21-12-7-13-30-16-21)26(24(29)32-18-20-10-5-2-6-11-20)25-23(28)31-17-19-8-3-1-4-9-19/h1-6,8-11,21-22,27H,7,12-18H2,(H,25,28)/t21?,22-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 442.51 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 58017413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).