benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate

C19H23N3O3 — CID 87040217

IUPACbenzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccncc1
InChIInChI=1S/C19H23N3O3/c1-14(2)17(18(23)21-12-15-8-10-20-11-9-15)22-19(24)25-13-16-6-4-3-5-7-16/h3-11,14,17H,12-13H2,1-2H3,(H,21,23)(H,22,24)/t17-/m0/s1
InChIKeyKYLFUMGBPLKUOP-KRWDZBQOSA-N
MW341.41 g/mol
LogP2.65
Rot. Bonds7

About benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate (PubChem CID 87040217) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
PubChem CID87040217
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Namebenzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccncc1
InChIInChI=1S/C19H23N3O3/c1-14(2)17(18(23)21-12-15-8-10-20-11-9-15)22-19(24)25-13-16-6-4-3-5-7-16/h3-11,14,17H,12-13H2,1-2H3,(H,21,23)(H,22,24)/t17-/m0/s1
InChIKeyKYLFUMGBPLKUOP-KRWDZBQOSA-N
XLogP2.65
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]carbamate
CID 167089233
tert-butyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 14774475
2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 7005168
benzyl N-[(2S)-1-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86897969
benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 42927187
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2S)-1-(4-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 10687296

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate (CID 87040217) is benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccncc1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate?
The InChIKey is KYLFUMGBPLKUOP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14(2)17(18(23)21-12-15-8-10-20-11-9-15)22-19(24)25-13-16-6-4-3-5-7-16/h3-11,14,17H,12-13H2,1-2H3,(H,21,23)(H,22,24)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate has a molecular weight of 341.41 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate is sourced from PubChem (CID 87040217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).