tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate

C18H29NO2 — CID 11781293

IUPACtert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate
SMILESCC(C)[C@H](CN[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO2/c1-13(2)16(17(20)21-18(4,5)6)12-19-14(3)15-10-8-7-9-11-15/h7-11,13-14,16,19H,12H2,1-6H3/t14-,16-/m0/s1
InChIKeyFCYPIZJBKQBFSN-HOCLYGCPSA-N
MW291.44 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate

tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate (PubChem CID 11781293) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate
PubChem CID11781293
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nametert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate
SMILESCC(C)[C@H](CN[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO2/c1-13(2)16(17(20)21-18(4,5)6)12-19-14(3)15-10-8-7-9-11-15/h7-11,13-14,16,19H,12H2,1-6H3/t14-,16-/m0/s1
InChIKeyFCYPIZJBKQBFSN-HOCLYGCPSA-N
XLogP3.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate
CID 11793998
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245596
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 8741564
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
2,2-dimethyl-3-(1-phenylethylamino)propanamide
CID 115667918
tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate
CID 134872785
tert-butyl N-ethyl-N-[2-(1-phenylethylamino)ethyl]carbamate
CID 103716862
2-methyl-N-[(1R)-1-phenylethyl]-3-[[(1S)-1-phenylethyl]amino]propanamide
CID 102214409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate?
The IUPAC name of tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate (CID 11781293) is tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate.
What is the SMILES notation for tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate?
The canonical SMILES for tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate is CC(C)[C@H](CN[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate?
The InChIKey is FCYPIZJBKQBFSN-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13(2)16(17(20)21-18(4,5)6)12-19-14(3)15-10-8-7-9-11-15/h7-11,13-14,16,19H,12H2,1-6H3/t14-,16-/m0/s1.
What are the key properties of tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate?
tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate has a molecular weight of 291.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate is sourced from PubChem (CID 11781293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).