tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate

C23H30N2O5 — CID 91099931

IUPACtert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC(=O)NOCc1ccccc1)C(CO)c1ccccc1
InChIInChI=1S/C23H30N2O5/c1-23(2,3)30-22(28)25(20(16-26)19-12-8-5-9-13-19)15-14-21(27)24-29-17-18-10-6-4-7-11-18/h4-13,20,26H,14-17H2,1-3H3,(H,24,27)
InChIKeyOISBIISSEGFMIV-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.60
Rot. Bonds9

About tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate

tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate (PubChem CID 91099931) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate
PubChem CID91099931
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Nametert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC(=O)NOCc1ccccc1)C(CO)c1ccccc1
InChIInChI=1S/C23H30N2O5/c1-23(2,3)30-22(28)25(20(16-26)19-12-8-5-9-13-19)15-14-21(27)24-29-17-18-10-6-4-7-11-18/h4-13,20,26H,14-17H2,1-3H3,(H,24,27)
InChIKeyOISBIISSEGFMIV-UHFFFAOYSA-N
XLogP3.60
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 175494223
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
4-amino-N-phenylmethoxypentanamide
CID 64974762
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245596
tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate
CID 102479343
tert-butyl 3-[3-oxo-3-(phenylmethoxyamino)propyl]azetidine-1-carboxylate
CID 163275168
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 11091426
methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
CID 15433160

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate?
The IUPAC name of tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate (CID 91099931) is tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate is CC(C)(C)OC(=O)N(CCC(=O)NOCc1ccccc1)C(CO)c1ccccc1.
What is the InChIKey of tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate?
The InChIKey is OISBIISSEGFMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-23(2,3)30-22(28)25(20(16-26)19-12-8-5-9-13-19)15-14-21(27)24-29-17-18-10-6-4-7-11-18/h4-13,20,26H,14-17H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate?
tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate has a molecular weight of 414.50 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate is sourced from PubChem (CID 91099931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).