4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid

C17H18N4O6 — CID 18858510

IUPAC4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CC(NCc1ccccn1)C(=O)O
InChIInChI=1S/C17H18N4O6/c1-27-15-6-5-12(21(25)26)8-13(15)20-16(22)9-14(17(23)24)19-10-11-4-2-3-7-18-11/h2-8,14,19H,9-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyNKEZMDYHSULCSZ-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.57
Rot. Bonds9

About 4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid

4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid (PubChem CID 18858510) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is 4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid
PubChem CID18858510
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CC(NCc1ccccn1)C(=O)O
InChIInChI=1S/C17H18N4O6/c1-27-15-6-5-12(21(25)26)8-13(15)20-16(22)9-14(17(23)24)19-10-11-4-2-3-7-18-11/h2-8,14,19H,9-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyNKEZMDYHSULCSZ-UHFFFAOYSA-N
XLogP1.57
TPSA143.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858519
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858514
2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858530
2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid
CID 18858543
(3R)-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1307684
2-(benzhydrylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9101632
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 18858284
2-(2-chloro-4-phenylphenoxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 7653192
4-(naphthalen-2-ylamino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid
CID 18886284
3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 61195522
N-(2-methoxy-5-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 19181026

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid?
The IUPAC name of 4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid (CID 18858510) is 4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid is COc1ccc([N+](=O)[O-])cc1NC(=O)CC(NCc1ccccn1)C(=O)O.
What is the InChIKey of 4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid?
The InChIKey is NKEZMDYHSULCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6/c1-27-15-6-5-12(21(25)26)8-13(15)20-16(22)9-14(17(23)24)19-10-11-4-2-3-7-18-11/h2-8,14,19H,9-10H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid?
4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid has a molecular weight of 374.35 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 18858510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).