(2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate

C19H30N3O4+ — CID 7421952

IUPAC(2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
SMILESCCc1ccc(NC(=O)C[C@H]([NH2+]CCC[NH+]2CCOCC2)C(=O)[O-])cc1
InChIInChI=1S/C19H29N3O4/c1-2-15-4-6-16(7-5-15)21-18(23)14-17(19(24)25)20-8-3-9-22-10-12-26-13-11-22/h4-7,17,20H,2-3,8-14H2,1H3,(H,21,23)(H,24,25)/p+1/t17-/m0/s1
InChIKeyNVEKNZBERXZGHW-KRWDZBQOSA-O
MW364.47 g/mol
LogP-2.44
Rot. Bonds10

About (2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate

(2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate (PubChem CID 7421952) has the molecular formula C19H30N3O4+ and a molecular weight of 364.47 g/mol. Its IUPAC name is (2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
PubChem CID7421952
Molecular FormulaC19H30N3O4+
Molecular Weight364.47 g/mol
Exact Mass364.22
IUPAC Name(2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
SMILESCCc1ccc(NC(=O)C[C@H]([NH2+]CCC[NH+]2CCOCC2)C(=O)[O-])cc1
InChIInChI=1S/C19H29N3O4/c1-2-15-4-6-16(7-5-15)21-18(23)14-17(19(24)25)20-8-3-9-22-10-12-26-13-11-22/h4-7,17,20H,2-3,8-14H2,1H3,(H,21,23)(H,24,25)/p+1/t17-/m0/s1
InChIKeyNVEKNZBERXZGHW-KRWDZBQOSA-O
XLogP-2.44
TPSA99.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 5-2.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate
CID 7166217
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900
(2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
CID 7422216
[2-(4-ethylanilino)-2-oxoethyl]-(2-morpholin-4-ium-4-ylethyl)azanium
CID 2119404
(2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate
CID 7591093
(2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7590922
(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590938
(2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate
CID 7591473
(2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422090
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590942
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate?
The IUPAC name of (2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate (CID 7421952) is (2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate?
The canonical SMILES for (2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate is CCc1ccc(NC(=O)C[C@H]([NH2+]CCC[NH+]2CCOCC2)C(=O)[O-])cc1.
What is the InChIKey of (2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate?
The InChIKey is NVEKNZBERXZGHW-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H29N3O4/c1-2-15-4-6-16(7-5-15)21-18(23)14-17(19(24)25)20-8-3-9-22-10-12-26-13-11-22/h4-7,17,20H,2-3,8-14H2,1H3,(H,21,23)(H,24,25)/p+1/t17-/m0/s1.
What are the key properties of (2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate?
(2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate has a molecular weight of 364.47 g/mol, XLogP of -2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 7421952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).