benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate

C15H19N5O3 — CID 10686964

IUPACbenzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@@H](Cc1cnc[nH]1)C(=O)NN
InChIInChI=1S/C15H19N5O3/c1-20(15(22)23-9-11-5-3-2-4-6-11)13(14(21)19-16)7-12-8-17-10-18-12/h2-6,8,10,13H,7,9,16H2,1H3,(H,17,18)(H,19,21)/t13-/m0/s1
InChIKeyRLWQSEZTVWSVHA-ZDUSSCGKSA-N
MW317.35 g/mol
LogP0.58
Rot. Bonds6

About benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate

benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 10686964) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID10686964
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Namebenzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@@H](Cc1cnc[nH]1)C(=O)NN
InChIInChI=1S/C15H19N5O3/c1-20(15(22)23-9-11-5-3-2-4-6-11)13(14(21)19-16)7-12-8-17-10-18-12/h2-6,8,10,13H,7,9,16H2,1H3,(H,17,18)(H,19,21)/t13-/m0/s1
InChIKeyRLWQSEZTVWSVHA-ZDUSSCGKSA-N
XLogP0.58
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-phenylpropanoyl]amino]propanoate
CID 44629666
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
3-(1H-imidazol-5-yl)-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]propanoic acid
CID 70585425
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid
CID 156690970
benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
CID 18385467
(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 21129682
methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 14560189

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate (CID 10686964) is benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)[C@@H](Cc1cnc[nH]1)C(=O)NN.
What is the InChIKey of benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is RLWQSEZTVWSVHA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-20(15(22)23-9-11-5-3-2-4-6-11)13(14(21)19-16)7-12-8-17-10-18-12/h2-6,8,10,13H,7,9,16H2,1H3,(H,17,18)(H,19,21)/t13-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate?
benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 317.35 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 10686964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).