tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate

C22H31N3O3 — CID 67669797

IUPACtert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H](O)[C@@H](N)Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C22H31N3O3/c1-22(2,3)28-21(27)25(24-15-18-12-8-5-9-13-18)16-20(26)19(23)14-17-10-6-4-7-11-17/h4-13,19-20,24,26H,14-16,23H2,1-3H3/t19-,20-/m0/s1
InChIKeyISRKIDYRLQSXNU-PMACEKPBSA-N
MW385.51 g/mol
LogP2.86
Rot. Bonds8

About tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate

tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate (PubChem CID 67669797) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate
PubChem CID67669797
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nametert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H](O)[C@@H](N)Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C22H31N3O3/c1-22(2,3)28-21(27)25(24-15-18-12-8-5-9-13-18)16-20(26)19(23)14-17-10-6-4-7-11-17/h4-13,19-20,24,26H,14-16,23H2,1-3H3/t19-,20-/m0/s1
InChIKeyISRKIDYRLQSXNU-PMACEKPBSA-N
XLogP2.86
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate
CID 67671649
tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate
CID 67669768
tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-pyridin-2-ylphenyl)methylamino]carbamate
CID 69022995
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 58759815
tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 68823723
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate
CID 54402097
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 68826545
tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate
CID 18369087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate (CID 67669797) is tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate is CC(C)(C)OC(=O)N(C[C@H](O)[C@@H](N)Cc1ccccc1)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate?
The InChIKey is ISRKIDYRLQSXNU-PMACEKPBSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-22(2,3)28-21(27)25(24-15-18-12-8-5-9-13-18)16-20(26)19(23)14-17-10-6-4-7-11-17/h4-13,19-20,24,26H,14-16,23H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate?
tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate has a molecular weight of 385.51 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate is sourced from PubChem (CID 67669797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).