tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate

C20H31NO5 — CID 144615323

IUPACtert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate
SMILESCC(C)O[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C20H31NO5/c1-14(2)25-17(12-18(23)26-20(3,4)5)19(24)21-16(13-22)11-15-9-7-6-8-10-15/h6-10,14,16-17,22H,11-13H2,1-5H3,(H,21,24)/t16-,17+/m1/s1
InChIKeyBHDJGOPLQGUVLN-SJORKVTESA-N
MW365.47 g/mol
LogP2.23
Rot. Bonds9

About tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate

tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate (PubChem CID 144615323) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate
PubChem CID144615323
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Nametert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate
SMILESCC(C)O[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C20H31NO5/c1-14(2)25-17(12-18(23)26-20(3,4)5)19(24)21-16(13-22)11-15-9-7-6-8-10-15/h6-10,14,16-17,22H,11-13H2,1-5H3,(H,21,24)/t16-,17+/m1/s1
InChIKeyBHDJGOPLQGUVLN-SJORKVTESA-N
XLogP2.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3,4,4-trimethylpentanamide
CID 107861443
tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate
CID 157400335
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
tert-butyl N-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]propyl]carbamate
CID 107862352
(2S)-2-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylbutanamide
CID 10988719
2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 55168250
2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 55169772
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
2-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpropanamide
CID 15660575

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate?
The IUPAC name of tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate (CID 144615323) is tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate?
The canonical SMILES for tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate is CC(C)O[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)Cc1ccccc1.
What is the InChIKey of tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate?
The InChIKey is BHDJGOPLQGUVLN-SJORKVTESA-N. The full InChI is InChI=1S/C20H31NO5/c1-14(2)25-17(12-18(23)26-20(3,4)5)19(24)21-16(13-22)11-15-9-7-6-8-10-15/h6-10,14,16-17,22H,11-13H2,1-5H3,(H,21,24)/t16-,17+/m1/s1.
What are the key properties of tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate?
tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate has a molecular weight of 365.47 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate is sourced from PubChem (CID 144615323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).