(2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid

C18H28N2O4 — CID 7421967

IUPAC(2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCCc1ccc(NC(=O)C[C@@H](NCCCOC(C)C)C(=O)O)cc1
InChIInChI=1S/C18H28N2O4/c1-4-14-6-8-15(9-7-14)20-17(21)12-16(18(22)23)19-10-5-11-24-13(2)3/h6-9,13,16,19H,4-5,10-12H2,1-3H3,(H,20,21)(H,22,23)/t16-/m1/s1
InChIKeyLQLKTOKQNPRTFJ-MRXNPFEDSA-N
MW336.43 g/mol
LogP2.44
Rot. Bonds11

About (2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid

(2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid (PubChem CID 7421967) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
PubChem CID7421967
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCCc1ccc(NC(=O)C[C@@H](NCCCOC(C)C)C(=O)O)cc1
InChIInChI=1S/C18H28N2O4/c1-4-14-6-8-15(9-7-14)20-17(21)12-16(18(22)23)19-10-5-11-24-13(2)3/h6-9,13,16,19H,4-5,10-12H2,1-3H3,(H,20,21)(H,22,23)/t16-/m1/s1
InChIKeyLQLKTOKQNPRTFJ-MRXNPFEDSA-N
XLogP2.44
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.44
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

(2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592267
4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979
(2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 40517829
4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18581206
4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18581064
(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592447
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 3237028
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 3360115

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The IUPAC name of (2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid (CID 7421967) is (2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid.
What is the SMILES notation for (2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The canonical SMILES for (2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid is CCc1ccc(NC(=O)C[C@@H](NCCCOC(C)C)C(=O)O)cc1.
What is the InChIKey of (2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The InChIKey is LQLKTOKQNPRTFJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-4-14-6-8-15(9-7-14)20-17(21)12-16(18(22)23)19-10-5-11-24-13(2)3/h6-9,13,16,19H,4-5,10-12H2,1-3H3,(H,20,21)(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
(2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid has a molecular weight of 336.43 g/mol, XLogP of 2.44, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid is sourced from PubChem (CID 7421967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).