4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid

C15H22N2O3 — CID 43473710

IUPAC4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid
SMILESCC(C)c1ccc(NC(=O)CNCCCC(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-11(2)12-5-7-13(8-6-12)17-14(18)10-16-9-3-4-15(19)20/h5-8,11,16H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNJLFZBDFKVQJMY-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.20
Rot. Bonds8

About 4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid

4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid (PubChem CID 43473710) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid
PubChem CID43473710
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid
SMILESCC(C)c1ccc(NC(=O)CNCCCC(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-11(2)12-5-7-13(8-6-12)17-14(18)10-16-9-3-4-15(19)20/h5-8,11,16H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNJLFZBDFKVQJMY-UHFFFAOYSA-N
XLogP2.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.20
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

2-[2-(dimethylamino)ethylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 108994500
4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid
CID 43473746
4-[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]butanoic acid
CID 82312764
2-[2-(4-chlorophenyl)ethylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 109002847
2-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 39448754
6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289552
2-[2-(4-fluorophenyl)ethylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 109000448
2-(methylamino)-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
CID 119672801
3-(3-phenylpropylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 109030939
5-[(4-propan-2-ylphenyl)carbamoylamino]hexanoic acid
CID 82847921
2-acetamido-N-(4-propan-2-ylphenyl)acetamide
CID 110687041
4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid
CID 43473711

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid (CID 43473710) is 4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid is CC(C)c1ccc(NC(=O)CNCCCC(=O)O)cc1.
What is the InChIKey of 4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid?
The InChIKey is NJLFZBDFKVQJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)12-5-7-13(8-6-12)17-14(18)10-16-9-3-4-15(19)20/h5-8,11,16H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid?
4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid is sourced from PubChem (CID 43473710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).