4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid

C16H22Cl2N2O4 — CID 18581064

IUPAC4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCC(C)OCCCNC(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C16H22Cl2N2O4/c1-10(2)24-7-3-6-19-14(16(22)23)9-15(21)20-13-8-11(17)4-5-12(13)18/h4-5,8,10,14,19H,3,6-7,9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyVSALNRYNLBVVEL-UHFFFAOYSA-N
MW377.27 g/mol
LogP3.18
Rot. Bonds10

About 4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid

4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid (PubChem CID 18581064) has the molecular formula C16H22Cl2N2O4 and a molecular weight of 377.27 g/mol. Its IUPAC name is 4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
PubChem CID18581064
Molecular FormulaC16H22Cl2N2O4
Molecular Weight377.27 g/mol
Exact Mass376.10
IUPAC Name4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCC(C)OCCCNC(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C16H22Cl2N2O4/c1-10(2)24-7-3-6-19-14(16(22)23)9-15(21)20-13-8-11(17)4-5-12(13)18/h4-5,8,10,14,19H,3,6-7,9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyVSALNRYNLBVVEL-UHFFFAOYSA-N
XLogP3.18
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 53.18
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

4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979
4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
CID 3378943
(2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid
CID 7591851
(2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592267
(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592447
4-(2,5-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860933
4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 66491276
(2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7421967
4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 3379069
5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
(2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 40517829
4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
CID 18858500

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The IUPAC name of 4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid (CID 18581064) is 4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid.
What is the SMILES notation for 4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The canonical SMILES for 4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid is CC(C)OCCCNC(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The InChIKey is VSALNRYNLBVVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O4/c1-10(2)24-7-3-6-19-14(16(22)23)9-15(21)20-13-8-11(17)4-5-12(13)18/h4-5,8,10,14,19H,3,6-7,9H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid has a molecular weight of 377.27 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid is sourced from PubChem (CID 18581064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).