benzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate

C25H27N3O4 — CID 70196744

IUPACbenzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate
SMILESCC(O)[C@H](CNC(=O)Cc1cccc(-c2ccccn2)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H27N3O4/c1-18(29)23(28-25(31)32-17-19-8-3-2-4-9-19)16-27-24(30)15-20-10-7-11-21(14-20)22-12-5-6-13-26-22/h2-14,18,23,29H,15-17H2,1H3,(H,27,30)(H,28,31)/t18?,23-/m0/s1
InChIKeyJDWWNDOTPFVOIH-IMMUGOHXSA-N
MW433.51 g/mol
LogP3.08
Rot. Bonds9

About benzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate

benzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate (PubChem CID 70196744) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is benzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate
PubChem CID70196744
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Namebenzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate
SMILESCC(O)[C@H](CNC(=O)Cc1cccc(-c2ccccn2)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H27N3O4/c1-18(29)23(28-25(31)32-17-19-8-3-2-4-9-19)16-27-24(30)15-20-10-7-11-21(14-20)22-12-5-6-13-26-22/h2-14,18,23,29H,15-17H2,1H3,(H,27,30)(H,28,31)/t18?,23-/m0/s1
InChIKeyJDWWNDOTPFVOIH-IMMUGOHXSA-N
XLogP3.08
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-1-[[2-hydroxy-3-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 54505071
N-[(2S)-2-amino-3-hydroxybutyl]-2-(3-pyridin-2-ylphenyl)acetamide
CID 70196813
benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate
CID 123998542
benzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate
CID 18934604
benzyl N-[(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)methyl]carbamate
CID 110088810
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
benzyl N-[(2S)-1-oxo-1-[(2-pyridin-2-ylacetyl)amino]propan-2-yl]carbamate
CID 70392835
benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 56983510
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
CID 86590718
benzyl N-[(3S)-4-methyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamate
CID 46702033
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-[(2S)-1-oxo-1-(2-pyridin-2-ylethylamino)propan-2-yl]carbamate
CID 18108915

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate (CID 70196744) is benzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate is CC(O)[C@H](CNC(=O)Cc1cccc(-c2ccccn2)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate?
The InChIKey is JDWWNDOTPFVOIH-IMMUGOHXSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-18(29)23(28-25(31)32-17-19-8-3-2-4-9-19)16-27-24(30)15-20-10-7-11-21(14-20)22-12-5-6-13-26-22/h2-14,18,23,29H,15-17H2,1H3,(H,27,30)(H,28,31)/t18?,23-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate?
benzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate has a molecular weight of 433.51 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-hydroxy-1-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 70196744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).