(2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate

C16H22N2O6 — CID 7591473

IUPAC(2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@H]([NH2+]CCCO)C(=O)[O-])cc1
InChIInChI=1S/C16H22N2O6/c1-2-24-16(23)11-4-6-12(7-5-11)18-14(20)10-13(15(21)22)17-8-3-9-19/h4-7,13,17,19H,2-3,8-10H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1
InChIKeyHGDNVIHHKPEJSP-ZDUSSCGKSA-N
MW338.36 g/mol
LogP-1.74
Rot. Bonds10

About (2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate

(2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate (PubChem CID 7591473) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate
PubChem CID7591473
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name(2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@H]([NH2+]CCCO)C(=O)[O-])cc1
InChIInChI=1S/C16H22N2O6/c1-2-24-16(23)11-4-6-12(7-5-11)18-14(20)10-13(15(21)22)17-8-3-9-19/h4-7,13,17,19H,2-3,8-10H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1
InChIKeyHGDNVIHHKPEJSP-ZDUSSCGKSA-N
XLogP-1.74
TPSA132.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422090
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
(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
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate?
The IUPAC name of (2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate (CID 7591473) is (2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate?
The canonical SMILES for (2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate is CCOC(=O)c1ccc(NC(=O)C[C@H]([NH2+]CCCO)C(=O)[O-])cc1.
What is the InChIKey of (2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate?
The InChIKey is HGDNVIHHKPEJSP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-2-24-16(23)11-4-6-12(7-5-11)18-14(20)10-13(15(21)22)17-8-3-9-19/h4-7,13,17,19H,2-3,8-10H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate?
(2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate has a molecular weight of 338.36 g/mol, XLogP of -1.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 7591473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).