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

C30H37N3O5 — CID 67671649

IUPACtert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C30H37N3O5/c1-30(2,3)38-29(36)33(31-20-24-15-9-5-10-16-24)21-27(34)26(19-23-13-7-4-8-14-23)32-28(35)37-22-25-17-11-6-12-18-25/h4-18,26-27,31,34H,19-22H2,1-3H3,(H,32,35)/t26-,27-/m0/s1
InChIKeyRVGRKYLLLWEYBX-SVBPBHIXSA-N
MW519.64 g/mol
LogP4.83
Rot. Bonds11

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

tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate (PubChem CID 67671649) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate
PubChem CID67671649
Molecular FormulaC30H37N3O5
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Nametert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C30H37N3O5/c1-30(2,3)38-29(36)33(31-20-24-15-9-5-10-16-24)21-27(34)26(19-23-13-7-4-8-14-23)32-28(35)37-22-25-17-11-6-12-18-25/h4-18,26-27,31,34H,19-22H2,1-3H3,(H,32,35)/t26-,27-/m0/s1
InChIKeyRVGRKYLLLWEYBX-SVBPBHIXSA-N
XLogP4.83
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate
CID 67669768
tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate
CID 67669797
tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-pyridin-2-ylphenyl)methylamino]carbamate
CID 69022995
tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate
CID 10142337
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butyl]-N-[(2S)-2-methylbutyl]carbamate
CID 166867622
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3011040

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate?
The IUPAC name of tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate (CID 67671649) is tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate is CC(C)(C)OC(=O)N(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)NCc1ccccc1.
What is the InChIKey of tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate?
The InChIKey is RVGRKYLLLWEYBX-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-30(2,3)38-29(36)33(31-20-24-15-9-5-10-16-24)21-27(34)26(19-23-13-7-4-8-14-23)32-28(35)37-22-25-17-11-6-12-18-25/h4-18,26-27,31,34H,19-22H2,1-3H3,(H,32,35)/t26-,27-/m0/s1.
What are the key properties of tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate?
tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate has a molecular weight of 519.64 g/mol, XLogP of 4.83, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate is sourced from PubChem (CID 67671649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).