(2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate

C17H24N2O6 — CID 7422090

IUPAC(2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H]([NH2+]CCCOC)C(=O)[O-])cc1
InChIInChI=1S/C17H24N2O6/c1-3-25-17(23)12-5-7-13(8-6-12)19-15(20)11-14(16(21)22)18-9-4-10-24-2/h5-8,14,18H,3-4,9-11H2,1-2H3,(H,19,20)(H,21,22)/t14-/m1/s1
InChIKeyRVCZNMFPWOPFIK-CQSZACIVSA-N
MW352.39 g/mol
LogP-1.09
Rot. Bonds11

About (2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate

(2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate (PubChem CID 7422090) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is (2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
PubChem CID7422090
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name(2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H]([NH2+]CCCOC)C(=O)[O-])cc1
InChIInChI=1S/C17H24N2O6/c1-3-25-17(23)12-5-7-13(8-6-12)19-15(20)11-14(16(21)22)18-9-4-10-24-2/h5-8,14,18H,3-4,9-11H2,1-2H3,(H,19,20)(H,21,22)/t14-/m1/s1
InChIKeyRVCZNMFPWOPFIK-CQSZACIVSA-N
XLogP-1.09
TPSA121.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate
CID 7591473
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
(2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate
CID 7592986
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
ethyl 4-[[2-(2-methoxyethylamino)acetyl]amino]benzoate;hydrochloride
CID 119672462
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590938
(3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 753761
(2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
CID 7421952
(2R)-5-(4-ethoxycarbonylanilino)-2-ethyl-5-oxopentanoate
CID 6957061
(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate
CID 7591286
(2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7590922

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate?
The IUPAC name of (2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate (CID 7422090) is (2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate?
The canonical SMILES for (2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate is CCOC(=O)c1ccc(NC(=O)C[C@@H]([NH2+]CCCOC)C(=O)[O-])cc1.
What is the InChIKey of (2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate?
The InChIKey is RVCZNMFPWOPFIK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-3-25-17(23)12-5-7-13(8-6-12)19-15(20)11-14(16(21)22)18-9-4-10-24-2/h5-8,14,18H,3-4,9-11H2,1-2H3,(H,19,20)(H,21,22)/t14-/m1/s1.
What are the key properties of (2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate?
(2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate has a molecular weight of 352.39 g/mol, XLogP of -1.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 7422090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).