[(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate

C21H23N3O7 — CID 20590829

IUPAC[(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate
SMILESCC(=O)OC[C@H](C[C@H](Cc1ccccc1)C(=O)NO)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N3O7/c1-14(25)31-13-18(22-20(26)16-7-9-19(10-8-16)24(29)30)12-17(21(27)23-28)11-15-5-3-2-4-6-15/h2-10,17-18,28H,11-13H2,1H3,(H,22,26)(H,23,27)/t17-,18-/m0/s1
InChIKeyOCRCKCAAQZNJBJ-ROUUACIJSA-N
MW429.43 g/mol
LogP2.01
Rot. Bonds10

About [(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate

[(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate (PubChem CID 20590829) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is [(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate.

Molecular Properties

Compound Name[(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate
PubChem CID20590829
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Name[(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate
SMILESCC(=O)OC[C@H](C[C@H](Cc1ccccc1)C(=O)NO)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N3O7/c1-14(25)31-13-18(22-20(26)16-7-9-19(10-8-16)24(29)30)12-17(21(27)23-28)11-15-5-3-2-4-6-15/h2-10,17-18,28H,11-13H2,1H3,(H,22,26)(H,23,27)/t17-,18-/m0/s1
InChIKeyOCRCKCAAQZNJBJ-ROUUACIJSA-N
XLogP2.01
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]benzamide
CID 18468557
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
N-[4-(1-benzothiophen-3-ylmethyl)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22094030
[(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate
CID 44572494
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide
CID 22093679
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22093743
[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate
CID 22505894
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 2277367
N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide
CID 85367009
(2-benzamido-3-phenylpropyl) (2S)-2-benzamidopropanoate
CID 151924983
(2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoic acid
CID 20590860
(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate?
The IUPAC name of [(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate (CID 20590829) is [(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate.
What is the SMILES notation for [(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate?
The canonical SMILES for [(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate is CC(=O)OC[C@H](C[C@H](Cc1ccccc1)C(=O)NO)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate?
The InChIKey is OCRCKCAAQZNJBJ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H23N3O7/c1-14(25)31-13-18(22-20(26)16-7-9-19(10-8-16)24(29)30)12-17(21(27)23-28)11-15-5-3-2-4-6-15/h2-10,17-18,28H,11-13H2,1H3,(H,22,26)(H,23,27)/t17-,18-/m0/s1.
What are the key properties of [(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate?
[(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate has a molecular weight of 429.43 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate is sourced from PubChem (CID 20590829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).