tert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate

C19H29NO4 — CID 135055864

IUPACtert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C19H29NO4/c1-13(12-16(21)24-19(3,4)5)18(23)20(6)14(2)17(22)15-10-8-7-9-11-15/h7-11,13-14,17,22H,12H2,1-6H3/t13-,14+,17-/m1/s1
InChIKeyUZCXKZMUBVZNBC-JKIFEVAISA-N
MW335.44 g/mol
LogP2.93
Rot. Bonds6

About tert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate

tert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate (PubChem CID 135055864) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is tert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate
PubChem CID135055864
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nametert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C19H29NO4/c1-13(12-16(21)24-19(3,4)5)18(23)20(6)14(2)17(22)15-10-8-7-9-11-15/h7-11,13-14,17,22H,12H2,1-6H3/t13-,14+,17-/m1/s1
InChIKeyUZCXKZMUBVZNBC-JKIFEVAISA-N
XLogP2.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate with MolForge

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Related Compounds

N-(2-Hydroxy-1-methyl-2-phenylethyl)-N-methylacetamide
CID 27869
tert-butyl 2-[(2R,6S,8Z,11R)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201899
7-[(R)-2-((E)-3-Hydroxy-3-phenyl-propenyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44289969
2-Fluoro-N-((1S,2S)-2-hydroxy-1-methyl-2-phenylethyl)-N-methylacetamide
CID 11790868
N-Acetyl-(+)-Pseudoephedrine
CID 11344789
N-[(2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 24761779
4-O-tert-butyl 1-O-[(1R)-2-[[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2S)-2-prop-2-enylbutanedioate
CID 44201522
tert-butyl 2-[(2S,6S,8Z,11S)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201968
4-O-tert-butyl 1-O-[(1S)-2-[[(2R)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2S)-2-prop-2-enylbutanedioate
CID 44201491
tert-butyl 2-[(2R,6S,8Z,11S)-6-[2-(2-hydroxyethylamino)-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201752
N-(1-Hydroxy-1-phenylpropan-2-yl)-N,2-dimethylprop-2-enamide
CID 38091
tert-butyl N-(2-hydroxy-2-phenylethyl)-N-methylcarbamate
CID 12610931

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate?
The IUPAC name of tert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate (CID 135055864) is tert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate?
The canonical SMILES for tert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate is C[C@H](CC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of tert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate?
The InChIKey is UZCXKZMUBVZNBC-JKIFEVAISA-N. The full InChI is InChI=1S/C19H29NO4/c1-13(12-16(21)24-19(3,4)5)18(23)20(6)14(2)17(22)15-10-8-7-9-11-15/h7-11,13-14,17,22H,12H2,1-6H3/t13-,14+,17-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate?
tert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate has a molecular weight of 335.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 135055864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).