tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate

C21H29N3O3 — CID 59167048

IUPACtert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCc1ccccn1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)27-20(26)24-18(13-16-9-5-4-6-10-16)19(25)15-22-14-17-11-7-8-12-23-17/h4-12,18-19,22,25H,13-15H2,1-3H3,(H,24,26)
InChIKeyJIQLOMNFCOSXFZ-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.67
Rot. Bonds8

About tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate (PubChem CID 59167048) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
PubChem CID59167048
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nametert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCc1ccccn1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)27-20(26)24-18(13-16-9-5-4-6-10-16)19(25)15-22-14-17-11-7-8-12-23-17/h4-12,18-19,22,25H,13-15H2,1-3H3,(H,24,26)
InChIKeyJIQLOMNFCOSXFZ-UHFFFAOYSA-N
XLogP2.67
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 118389623
tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048433
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 90768857
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-nitrophenyl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 91581123
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(2-methoxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57026878
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(tert-butylcarbamothioylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 3002850
tert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 56982926

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate (CID 59167048) is tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCc1ccccn1.
What is the InChIKey of tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate?
The InChIKey is JIQLOMNFCOSXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-21(2,3)27-20(26)24-18(13-16-9-5-4-6-10-16)19(25)15-22-14-17-11-7-8-12-23-17/h4-12,18-19,22,25H,13-15H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate?
tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate has a molecular weight of 371.48 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate is sourced from PubChem (CID 59167048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).