tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate

C23H31NO3 — CID 11089968

IUPACtert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](C)[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C23H31NO3/c1-17(20-14-10-7-11-15-20)24(16-19-12-8-6-9-13-19)18(2)21(25)22(26)27-23(3,4)5/h6-15,17-18,21,25H,16H2,1-5H3/t17-,18-,21-/m0/s1
InChIKeyJRBPZDZFCLSTDV-WFXMLNOXSA-N
MW369.51 g/mol
LogP4.34
Rot. Bonds7

About tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate

tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate (PubChem CID 11089968) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
PubChem CID11089968
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Nametert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](C)[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C23H31NO3/c1-17(20-14-10-7-11-15-20)24(16-19-12-8-6-9-13-19)18(2)21(25)22(26)27-23(3,4)5/h6-15,17-18,21,25H,16H2,1-5H3/t17-,18-,21-/m0/s1
InChIKeyJRBPZDZFCLSTDV-WFXMLNOXSA-N
XLogP4.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate with MolForge

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Related Compounds

tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate
CID 11784210
tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
CID 102383915
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate
CID 135033167
tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate
CID 135405833
tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate
CID 11812406
methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
CID 10023243
tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 24745405
(E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol
CID 10364549
(4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 24874016
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate?
The IUPAC name of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate (CID 11089968) is tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate?
The canonical SMILES for tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](C)[C@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate?
The InChIKey is JRBPZDZFCLSTDV-WFXMLNOXSA-N. The full InChI is InChI=1S/C23H31NO3/c1-17(20-14-10-7-11-15-20)24(16-19-12-8-6-9-13-19)18(2)21(25)22(26)27-23(3,4)5/h6-15,17-18,21,25H,16H2,1-5H3/t17-,18-,21-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate?
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate has a molecular weight of 369.51 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate is sourced from PubChem (CID 11089968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).