benzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate

C21H23N5O8 — CID 55937927

IUPACbenzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate
SMILESNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O8/c22-18(27)11-10-15(23-21(30)34-12-14-6-2-1-3-7-14)20(29)25-24-19(28)13-33-17-9-5-4-8-16(17)26(31)32/h1-9,15H,10-13H2,(H2,22,27)(H,23,30)(H,24,28)(H,25,29)/t15-/m0/s1
InChIKeySABDQXMRLUYYKY-HNNXBMFYSA-N
MW473.44 g/mol
LogP0.68
Rot. Bonds11

About benzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate

benzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 55937927) has the molecular formula C21H23N5O8 and a molecular weight of 473.44 g/mol. Its IUPAC name is benzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate
PubChem CID55937927
Molecular FormulaC21H23N5O8
Molecular Weight473.44 g/mol
Exact Mass473.15
IUPAC Namebenzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate
SMILESNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O8/c22-18(27)11-10-15(23-21(30)34-12-14-6-2-1-3-7-14)20(29)25-24-19(28)13-33-17-9-5-4-8-16(17)26(31)32/h1-9,15H,10-13H2,(H2,22,27)(H,23,30)(H,24,28)(H,25,29)/t15-/m0/s1
InChIKeySABDQXMRLUYYKY-HNNXBMFYSA-N
XLogP0.68
TPSA191.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 102428389
benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate
CID 18276525
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 7658599
2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
(2R)-N'-[2-(2-methoxyphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide
CID 9206073
methyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 14127737
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate
CID 60637868
benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(pyridine-3-carbonyl)hydrazinyl]pentan-2-yl]carbamate
CID 18229677
(2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 69426258
benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 55936544
(2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 87063300

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate (CID 55937927) is benzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate is NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of benzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is SABDQXMRLUYYKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5O8/c22-18(27)11-10-15(23-21(30)34-12-14-6-2-1-3-7-14)20(29)25-24-19(28)13-33-17-9-5-4-8-16(17)26(31)32/h1-9,15H,10-13H2,(H2,22,27)(H,23,30)(H,24,28)(H,25,29)/t15-/m0/s1.
What are the key properties of benzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate?
benzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 473.44 g/mol, XLogP of 0.68, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-5-amino-1-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 55937927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).