tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid

C23H32N2O3 — CID 91256407

IUPACtert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid
SMILESC[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H32N2O3/c1-17(19-13-9-6-10-14-19)24-16-21(26)20(15-18-11-7-5-8-12-18)25(22(27)28)23(2,3)4/h5-14,17,20-21,24,26H,15-16H2,1-4H3,(H,27,28)/t17-,20-,21+/m0/s1
InChIKeyMLOJRUMMALDNJA-DZFGPLHGSA-N
MW384.52 g/mol
LogP4.09
Rot. Bonds8

About tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid

tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid (PubChem CID 91256407) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid
PubChem CID91256407
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Nametert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid
SMILESC[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H32N2O3/c1-17(19-13-9-6-10-14-19)24-16-21(26)20(15-18-11-7-5-8-12-18)25(22(27)28)23(2,3)4/h5-14,17,20-21,24,26H,15-16H2,1-4H3,(H,27,28)/t17-,20-,21+/m0/s1
InChIKeyMLOJRUMMALDNJA-DZFGPLHGSA-N
XLogP4.09
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid (CID 91256407) is tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid is C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid?
The InChIKey is MLOJRUMMALDNJA-DZFGPLHGSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-17(19-13-9-6-10-14-19)24-16-21(26)20(15-18-11-7-5-8-12-18)25(22(27)28)23(2,3)4/h5-14,17,20-21,24,26H,15-16H2,1-4H3,(H,27,28)/t17-,20-,21+/m0/s1.
What are the key properties of tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid has a molecular weight of 384.52 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 91256407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).