benzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate

C23H27N5O3 — CID 55938687

IUPACbenzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1Cn1cncn1
InChIInChI=1S/C23H27N5O3/c1-17(2)21(27-23(30)31-14-18-8-4-3-5-9-18)22(29)25-12-19-10-6-7-11-20(19)13-28-16-24-15-26-28/h3-11,15-17,21H,12-14H2,1-2H3,(H,25,29)(H,27,30)/t21-/m0/s1
InChIKeyALOXUIGYONEMGR-NRFANRHFSA-N
MW421.50 g/mol
LogP2.89
Rot. Bonds9

About benzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate (PubChem CID 55938687) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate
PubChem CID55938687
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Namebenzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1Cn1cncn1
InChIInChI=1S/C23H27N5O3/c1-17(2)21(27-23(30)31-14-18-8-4-3-5-9-18)22(29)25-12-19-10-6-7-11-20(19)13-28-16-24-15-26-28/h3-11,15-17,21H,12-14H2,1-2H3,(H,25,29)(H,27,30)/t21-/m0/s1
InChIKeyALOXUIGYONEMGR-NRFANRHFSA-N
XLogP2.89
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
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CID 42957266
benzyl N-[(2S)-3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]carbamate
CID 167089233
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)-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-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate
CID 56518390
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 7005168
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate (CID 55938687) is benzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1Cn1cncn1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate?
The InChIKey is ALOXUIGYONEMGR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-17(2)21(27-23(30)31-14-18-8-4-3-5-9-18)22(29)25-12-19-10-6-7-11-20(19)13-28-16-24-15-26-28/h3-11,15-17,21H,12-14H2,1-2H3,(H,25,29)(H,27,30)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate has a molecular weight of 421.50 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 55938687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).