3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid

C16H21N3O6 — CID 119211447

IUPAC3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C16H21N3O6/c1-4-9(2)13(16(22)23)18-14(20)10(3)17-15(21)11-6-5-7-12(8-11)19(24)25/h5-10,13H,4H2,1-3H3,(H,17,21)(H,18,20)(H,22,23)
InChIKeyLLSYFUYIJMHNNR-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.33
Rot. Bonds8

About 3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid

3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid (PubChem CID 119211447) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
PubChem CID119211447
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Name3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C16H21N3O6/c1-4-9(2)13(16(22)23)18-14(20)10(3)17-15(21)11-6-5-7-12(8-11)19(24)25/h5-10,13H,4H2,1-3H3,(H,17,21)(H,18,20)(H,22,23)
InChIKeyLLSYFUYIJMHNNR-UHFFFAOYSA-N
XLogP1.33
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538
4-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119187960
3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide
CID 47106862
N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 8926951
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
4-chloro-N-[(2S,3S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]benzamide
CID 24539912
N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55390938
2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid
CID 120540860
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide
CID 112766153
3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 9138986

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid?
The IUPAC name of 3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid (CID 119211447) is 3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid?
The InChIKey is LLSYFUYIJMHNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-4-9(2)13(16(22)23)18-14(20)10(3)17-15(21)11-6-5-7-12(8-11)19(24)25/h5-10,13H,4H2,1-3H3,(H,17,21)(H,18,20)(H,22,23).
What are the key properties of 3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid?
3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid has a molecular weight of 351.36 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid is sourced from PubChem (CID 119211447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).