methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate

C16H23N3O5 — CID 156771557

IUPACmethyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(N[C@@H](CC(=O)OC)C(C)(C)C)c1
InChIInChI=1S/C16H23N3O5/c1-16(2,3)13(9-14(20)24-5)18-11-8-10(15(21)17-4)6-7-12(11)19(22)23/h6-8,13,18H,9H2,1-5H3,(H,17,21)/t13-/m0/s1
InChIKeyVGPRNHHZXPUUQQ-ZDUSSCGKSA-N
MW337.38 g/mol
LogP2.34
Rot. Bonds6

About methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate

methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate (PubChem CID 156771557) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate.

Molecular Properties

Compound Namemethyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate
PubChem CID156771557
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Namemethyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(N[C@@H](CC(=O)OC)C(C)(C)C)c1
InChIInChI=1S/C16H23N3O5/c1-16(2,3)13(9-14(20)24-5)18-11-8-10(15(21)17-4)6-7-12(11)19(22)23/h6-8,13,18H,9H2,1-5H3,(H,17,21)/t13-/m0/s1
InChIKeyVGPRNHHZXPUUQQ-ZDUSSCGKSA-N
XLogP2.34
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
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

methyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate
CID 156771501
4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid
CID 175423902
methyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate
CID 175140630
N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide
CID 106231377
3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide
CID 82988408
3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid
CID 104713080
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823
N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide
CID 82993036
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide
CID 82988873

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate?
The IUPAC name of methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate (CID 156771557) is methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate.
What is the SMILES notation for methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate?
The canonical SMILES for methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate is CNC(=O)c1ccc([N+](=O)[O-])c(N[C@@H](CC(=O)OC)C(C)(C)C)c1.
What is the InChIKey of methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate?
The InChIKey is VGPRNHHZXPUUQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-16(2,3)13(9-14(20)24-5)18-11-8-10(15(21)17-4)6-7-12(11)19(22)23/h6-8,13,18H,9H2,1-5H3,(H,17,21)/t13-/m0/s1.
What are the key properties of methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate?
methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate has a molecular weight of 337.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate is sourced from PubChem (CID 156771557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).