tert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate

C19H30N2O4 — CID 138493239

IUPACtert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate
SMILESCC(C)[C@H](CNC(=O)OC(C)(C)C)NC1OC1OCc1ccccc1
InChIInChI=1S/C19H30N2O4/c1-13(2)15(11-20-18(22)25-19(3,4)5)21-16-17(24-16)23-12-14-9-7-6-8-10-14/h6-10,13,15-17,21H,11-12H2,1-5H3,(H,20,22)/t15-,16?,17?/m0/s1
InChIKeyUYOSQXNEIUNCPI-GTPINHCMSA-N
MW350.46 g/mol
LogP3.02
Rot. Bonds8

About tert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate

tert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate (PubChem CID 138493239) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate
PubChem CID138493239
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Nametert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate
SMILESCC(C)[C@H](CNC(=O)OC(C)(C)C)NC1OC1OCc1ccccc1
InChIInChI=1S/C19H30N2O4/c1-13(2)15(11-20-18(22)25-19(3,4)5)21-16-17(24-16)23-12-14-9-7-6-8-10-14/h6-10,13,15-17,21H,11-12H2,1-5H3,(H,20,22)/t15-,16?,17?/m0/s1
InChIKeyUYOSQXNEIUNCPI-GTPINHCMSA-N
XLogP3.02
TPSA72.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-methyl-2-(2-phenylethylamino)butyl]carbamate
CID 107253966
tert-butyl N-[(2R)-3-methyl-1-[(2-phenylacetyl)amino]butan-2-yl]carbamate
CID 86611436
benzyl N-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 77305270
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
tert-butyl N-[(2S,3R)-3-fluoro-2-hydroxy-4-phenylmethoxybutyl]carbamate
CID 140879382
tert-butyl N-[[(3R,4R,5S,6R)-6-phenylmethoxy-4,5-bis(trimethylsilyloxy)oxan-3-yl]methyl]carbamate
CID 12002846
tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
CID 102331957
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 138971516
tert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate
CID 134997296
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate (CID 138493239) is tert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate is CC(C)[C@H](CNC(=O)OC(C)(C)C)NC1OC1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate?
The InChIKey is UYOSQXNEIUNCPI-GTPINHCMSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-13(2)15(11-20-18(22)25-19(3,4)5)21-16-17(24-16)23-12-14-9-7-6-8-10-14/h6-10,13,15-17,21H,11-12H2,1-5H3,(H,20,22)/t15-,16?,17?/m0/s1.
What are the key properties of tert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate?
tert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate has a molecular weight of 350.46 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate is sourced from PubChem (CID 138493239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).