2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid

C15H21N3O8 — CID 18858530

IUPAC2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CC(NCCOCCO)C(=O)O
InChIInChI=1S/C15H21N3O8/c1-25-13-3-2-10(18(23)24)8-11(13)17-14(20)9-12(15(21)22)16-4-6-26-7-5-19/h2-3,8,12,16,19H,4-7,9H2,1H3,(H,17,20)(H,21,22)
InChIKeyQOSYHJWMVUEAMG-UHFFFAOYSA-N
MW371.35 g/mol
LogP-0.02
Rot. Bonds12

About 2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid

2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid (PubChem CID 18858530) has the molecular formula C15H21N3O8 and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
PubChem CID18858530
Molecular FormulaC15H21N3O8
Molecular Weight371.35 g/mol
Exact Mass371.13
IUPAC Name2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CC(NCCOCCO)C(=O)O
InChIInChI=1S/C15H21N3O8/c1-25-13-3-2-10(18(23)24)8-11(13)17-14(20)9-12(15(21)22)16-4-6-26-7-5-19/h2-3,8,12,16,19H,4-7,9H2,1H3,(H,17,20)(H,21,22)
InChIKeyQOSYHJWMVUEAMG-UHFFFAOYSA-N
XLogP-0.02
TPSA160.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
(2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 40746579
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 18858284
4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid
CID 18858510
(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 40500047
3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 61195522
4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 3379069
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 18858481
4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 66491276
4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
CID 3378943

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid (CID 18858530) is 2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid is COc1ccc([N+](=O)[O-])cc1NC(=O)CC(NCCOCCO)C(=O)O.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid?
The InChIKey is QOSYHJWMVUEAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O8/c1-25-13-3-2-10(18(23)24)8-11(13)17-14(20)9-12(15(21)22)16-4-6-26-7-5-19/h2-3,8,12,16,19H,4-7,9H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid?
2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid has a molecular weight of 371.35 g/mol, XLogP of -0.02, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 18858530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).