2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid

C13H13N5O9 — CID 44585321

IUPAC2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N5O9/c19-10(15-6-12(21)22)4-14-11(20)5-16-13(23)7-1-8(17(24)25)3-9(2-7)18(26)27/h1-3H,4-6H2,(H,14,20)(H,15,19)(H,16,23)(H,21,22)
InChIKeyUAFHQCJHLOZNKP-UHFFFAOYSA-N
MW383.27 g/mol
LogP-1.45
Rot. Bonds9

About 2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 44585321) has the molecular formula C13H13N5O9 and a molecular weight of 383.27 g/mol. Its IUPAC name is 2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid
PubChem CID44585321
Molecular FormulaC13H13N5O9
Molecular Weight383.27 g/mol
Exact Mass383.07
IUPAC Name2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N5O9/c19-10(15-6-12(21)22)4-14-11(20)5-16-13(23)7-1-8(17(24)25)3-9(2-7)18(26)27/h1-3H,4-6H2,(H,14,20)(H,15,19)(H,16,23)(H,21,22)
InChIKeyUAFHQCJHLOZNKP-UHFFFAOYSA-N
XLogP-1.45
TPSA210.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 5-1.45
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'}

Analyze 2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

N-[2-[[2-[3-[3-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]-3,5-dinitrobenzamide
CID 44585320
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
2-[[2-[(3,5-difluorobenzoyl)amino]acetyl]amino]acetic acid
CID 43387598
2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid
CID 23740155
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
phenyl 2-[(3,5-dinitrobenzoyl)amino]acetate
CID 19895552
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid
CID 45434704
2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 43465699

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid (CID 44585321) is 2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is UAFHQCJHLOZNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O9/c19-10(15-6-12(21)22)4-14-11(20)5-16-13(23)7-1-8(17(24)25)3-9(2-7)18(26)27/h1-3H,4-6H2,(H,14,20)(H,15,19)(H,16,23)(H,21,22).
What are the key properties of 2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 383.27 g/mol, XLogP of -1.45, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 44585321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).