benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate

C21H24N4O5 — CID 12919697

IUPACbenzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C21H24N4O5/c1-15(26)24-25-20(28)18(12-16-8-4-2-5-9-16)23-19(27)13-22-21(29)30-14-17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3,(H,22,29)(H,23,27)(H,24,26)(H,25,28)/t18-/m0/s1
InChIKeyLYHIFNOCXDRKHD-SFHVURJKSA-N
MW412.45 g/mol
LogP0.81
Rot. Bonds8

About benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 12919697) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID12919697
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Namebenzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C21H24N4O5/c1-15(26)24-25-20(28)18(12-16-8-4-2-5-9-16)23-19(27)13-22-21(29)30-14-17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3,(H,22,29)(H,23,27)(H,24,26)(H,25,28)/t18-/m0/s1
InChIKeyLYHIFNOCXDRKHD-SFHVURJKSA-N
XLogP0.81
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
N-[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-2-aminoacetamide
CID 131712285
benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 59254498
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
CID 173435137
methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hexanoate
CID 54442940
2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170314630
benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 73126633

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate (CID 12919697) is benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate is CC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is LYHIFNOCXDRKHD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-15(26)24-25-20(28)18(12-16-8-4-2-5-9-16)23-19(27)13-22-21(29)30-14-17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3,(H,22,29)(H,23,27)(H,24,26)(H,25,28)/t18-/m0/s1.
What are the key properties of benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 412.45 g/mol, XLogP of 0.81, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 12919697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).