(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate

C17H28N3O3+ — CID 7590938

IUPAC(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
SMILESCCCCc1ccc(NC(=O)C[C@@H]([NH2+]CCC[NH3+])C(=O)[O-])cc1
InChIInChI=1S/C17H27N3O3/c1-2-3-5-13-6-8-14(9-7-13)20-16(21)12-15(17(22)23)19-11-4-10-18/h6-9,15,19H,2-5,10-12,18H2,1H3,(H,20,21)(H,22,23)/p+1/t15-/m1/s1
InChIKeyDXHPEEIUNYMPFL-OAHLLOKOSA-O
MW322.43 g/mol
LogP-1.33
Rot. Bonds11

About (2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate

(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate (PubChem CID 7590938) has the molecular formula C17H28N3O3+ and a molecular weight of 322.43 g/mol. Its IUPAC name is (2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
PubChem CID7590938
Molecular FormulaC17H28N3O3+
Molecular Weight322.43 g/mol
Exact Mass322.21
IUPAC Name(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
SMILESCCCCc1ccc(NC(=O)C[C@@H]([NH2+]CCC[NH3+])C(=O)[O-])cc1
InChIInChI=1S/C17H27N3O3/c1-2-3-5-13-6-8-14(9-7-13)20-16(21)12-15(17(22)23)19-11-4-10-18/h6-9,15,19H,2-5,10-12,18H2,1H3,(H,20,21)(H,22,23)/p+1/t15-/m1/s1
InChIKeyDXHPEEIUNYMPFL-OAHLLOKOSA-O
XLogP-1.33
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590942
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
CID 7590978
(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate
CID 7591286
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-methylanilino)-4-oxobutanoate
CID 7590871
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592214
(2S)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592212
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate
CID 7592198
(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591364
(2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate
CID 7591473

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate?
The IUPAC name of (2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate (CID 7590938) is (2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate is CCCCc1ccc(NC(=O)C[C@@H]([NH2+]CCC[NH3+])C(=O)[O-])cc1.
What is the InChIKey of (2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate?
The InChIKey is DXHPEEIUNYMPFL-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H27N3O3/c1-2-3-5-13-6-8-14(9-7-13)20-16(21)12-15(17(22)23)19-11-4-10-18/h6-9,15,19H,2-5,10-12,18H2,1H3,(H,20,21)(H,22,23)/p+1/t15-/m1/s1.
What are the key properties of (2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate?
(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate has a molecular weight of 322.43 g/mol, XLogP of -1.33, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate is sourced from PubChem (CID 7590938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).