2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid

C12H14N4O6 — CID 67873642

IUPAC2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid
SMILESNCC(=O)NCC(=O)N(CC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O6/c13-5-10(17)14-6-11(18)15(7-12(19)20)8-1-3-9(4-2-8)16(21)22/h1-4H,5-7,13H2,(H,14,17)(H,19,20)
InChIKeyJPENQFQELVBFLV-UHFFFAOYSA-N
MW310.27 g/mol
LogP-0.91
Rot. Bonds7

About 2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid

2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid (PubChem CID 67873642) has the molecular formula C12H14N4O6 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid
PubChem CID67873642
Molecular FormulaC12H14N4O6
Molecular Weight310.27 g/mol
Exact Mass310.09
IUPAC Name2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid
SMILESNCC(=O)NCC(=O)N(CC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O6/c13-5-10(17)14-6-11(18)15(7-12(19)20)8-1-3-9(4-2-8)16(21)22/h1-4H,5-7,13H2,(H,14,17)(H,19,20)
InChIKeyJPENQFQELVBFLV-UHFFFAOYSA-N
XLogP-0.91
TPSA155.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 5-0.91
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

2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 43445668
1-(2-aminoethyl)-1-(4-nitrophenyl)urea
CID 53435798
N-[2-(dimethylamino)-2-oxoethyl]-2-(4-nitrophenyl)acetamide
CID 9480592
2-amino-N-[2-[2-(2-fluorobenzoyl)-N-methyl-4-nitroanilino]-2-oxoethyl]acetamide;hydrochloride
CID 169432932
2-amino-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]acetamide
CID 83624523
2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid
CID 107433891
2-(4-chloro-N-[2-(methylamino)acetyl]anilino)acetic acid
CID 61162445
2-(N-cyclopentyl-4-nitroanilino)acetic acid
CID 60838150
bis(4-nitrophenyl)carbamic acid
CID 20515803
N-benzyl-2-[benzyl(methyl)amino]-N-(4-nitrophenyl)acetamide
CID 23507484

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid?
The IUPAC name of 2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid (CID 67873642) is 2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid.
What is the SMILES notation for 2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid?
The canonical SMILES for 2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid is NCC(=O)NCC(=O)N(CC(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid?
The InChIKey is JPENQFQELVBFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O6/c13-5-10(17)14-6-11(18)15(7-12(19)20)8-1-3-9(4-2-8)16(21)22/h1-4H,5-7,13H2,(H,14,17)(H,19,20).
What are the key properties of 2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid?
2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid has a molecular weight of 310.27 g/mol, XLogP of -0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid is sourced from PubChem (CID 67873642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).