benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate

C20H22N4O6 — CID 9033676

IUPACbenzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O6/c1-13(2)17(21-20(27)30-12-14-7-4-3-5-8-14)19(26)23-22-18(25)15-9-6-10-16(11-15)24(28)29/h3-11,13,17H,12H2,1-2H3,(H,21,27)(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyGMZHGTIFHWGEPC-KRWDZBQOSA-N
MW414.42 g/mol
LogP2.31
Rot. Bonds7

About benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate (PubChem CID 9033676) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate
PubChem CID9033676
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Namebenzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O6/c1-13(2)17(21-20(27)30-12-14-7-4-3-5-8-14)19(26)23-22-18(25)15-9-6-10-16(11-15)24(28)29/h3-11,13,17H,12H2,1-2H3,(H,21,27)(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyGMZHGTIFHWGEPC-KRWDZBQOSA-N
XLogP2.31
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

benzyl N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 26262502
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3556149
benzyl N-[(2S)-3-methyl-1-oxo-1-[2-(pyridine-3-carbonyl)hydrazinyl]butan-2-yl]carbamate
CID 35149040
4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 18275153
benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 55939827
benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 27672142
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
N'-(2-bromopropanoyl)-3-nitrobenzohydrazide
CID 3797916
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
benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593
3-nitro-N'-[(2R)-2-phenylsulfanylpropanoyl]benzohydrazide
CID 9333588

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate (CID 9033676) is benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate?
The InChIKey is GMZHGTIFHWGEPC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-13(2)17(21-20(27)30-12-14-7-4-3-5-8-14)19(26)23-22-18(25)15-9-6-10-16(11-15)24(28)29/h3-11,13,17H,12H2,1-2H3,(H,21,27)(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate has a molecular weight of 414.42 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 9033676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).