(2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid

C15H22N2O6 — CID 40746579

IUPAC(2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccccc1NC(=O)C[C@@H](NCCOCCO)C(=O)O
InChIInChI=1S/C15H22N2O6/c1-22-13-5-3-2-4-11(13)17-14(19)10-12(15(20)21)16-6-8-23-9-7-18/h2-5,12,16,18H,6-10H2,1H3,(H,17,19)(H,20,21)/t12-/m1/s1
InChIKeyATOVSYTYTHROLU-GFCCVEGCSA-N
MW326.35 g/mol
LogP0.08
Rot. Bonds11

About (2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid

(2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid (PubChem CID 40746579) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
PubChem CID40746579
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Name(2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccccc1NC(=O)C[C@@H](NCCOCCO)C(=O)O
InChIInChI=1S/C15H22N2O6/c1-22-13-5-3-2-4-11(13)17-14(19)10-12(15(20)21)16-6-8-23-9-7-18/h2-5,12,16,18H,6-10H2,1H3,(H,17,19)(H,20,21)/t12-/m1/s1
InChIKeyATOVSYTYTHROLU-GFCCVEGCSA-N
XLogP0.08
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858530
(2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 30628649
2-[2-(2-hydroxyethoxy)ethylamino]-N-(2-methoxyphenyl)acetamide
CID 55024321
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 3359974
(2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 40746574
4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
CID 3378943
4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid
CID 16803526
(2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid
CID 7591185
4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 3379069
4-(2,5-dimethoxyanilino)-4-oxo-2-(propylamino)butanoic acid
CID 3381137
(2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
CID 7591987
(2R)-4-(4-anilinoanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 7591377

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid (CID 40746579) is (2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid is COc1ccccc1NC(=O)C[C@@H](NCCOCCO)C(=O)O.
What is the InChIKey of (2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid?
The InChIKey is ATOVSYTYTHROLU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O6/c1-22-13-5-3-2-4-11(13)17-14(19)10-12(15(20)21)16-6-8-23-9-7-18/h2-5,12,16,18H,6-10H2,1H3,(H,17,19)(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid?
(2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid has a molecular weight of 326.35 g/mol, XLogP of 0.08, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 40746579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).