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

C21H27N3O4 — CID 118389623

IUPACtert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCc1ccccn1
InChIInChI=1S/C21H27N3O4/c1-21(2,3)28-20(27)24-17(13-15-9-5-4-6-10-15)18(25)19(26)23-14-16-11-7-8-12-22-16/h4-12,17-18,25H,13-14H2,1-3H3,(H,23,26)(H,24,27)/t17-,18?/m0/s1
InChIKeyFDVVAHHTUNYHDO-ZENAZSQFSA-N
MW385.46 g/mol
LogP2.19
Rot. Bonds7

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

tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate (PubChem CID 118389623) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
PubChem CID118389623
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nametert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCc1ccccn1
InChIInChI=1S/C21H27N3O4/c1-21(2,3)28-20(27)24-17(13-15-9-5-4-6-10-15)18(25)19(26)23-14-16-11-7-8-12-22-16/h4-12,17-18,25H,13-14H2,1-3H3,(H,23,26)(H,24,27)/t17-,18?/m0/s1
InChIKeyFDVVAHHTUNYHDO-ZENAZSQFSA-N
XLogP2.19
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 59167048
tert-butyl N-[4-(3-chloropropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 141301552
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
tert-butyl N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 14774478
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)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-[(2S)-1-(benzylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamate
CID 118389568
tert-butyl N-[(2S)-1-hydroxy-3-phenyl-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
CID 14523258
(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 11200656
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
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
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate (CID 118389623) is tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCc1ccccn1.
What is the InChIKey of tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate?
The InChIKey is FDVVAHHTUNYHDO-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-21(2,3)28-20(27)24-17(13-15-9-5-4-6-10-15)18(25)19(26)23-14-16-11-7-8-12-22-16/h4-12,17-18,25H,13-14H2,1-3H3,(H,23,26)(H,24,27)/t17-,18?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate has a molecular weight of 385.46 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate is sourced from PubChem (CID 118389623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).