4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid

C16H23ClN2O4 — CID 18580979

IUPAC4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCC(C)OCCCNC(CC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C16H23ClN2O4/c1-11(2)23-9-5-8-18-14(16(21)22)10-15(20)19-13-7-4-3-6-12(13)17/h3-4,6-7,11,14,18H,5,8-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyFZMMTFAWPYQAOJ-UHFFFAOYSA-N
MW342.82 g/mol
LogP2.53
Rot. Bonds10

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

4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid (PubChem CID 18580979) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is 4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
PubChem CID18580979
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCC(C)OCCCNC(CC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C16H23ClN2O4/c1-11(2)23-9-5-8-18-14(16(21)22)10-15(20)19-13-7-4-3-6-12(13)17/h3-4,6-7,11,14,18H,5,8-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyFZMMTFAWPYQAOJ-UHFFFAOYSA-N
XLogP2.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.53
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-(2,5-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-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 4752855
(2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7421967
2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 3379413
4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 66491276
(2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 40517829
2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 18858413
(2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
CID 7166310
(2S)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
CID 7166308

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The IUPAC name of 4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid (CID 18580979) is 4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid.
What is the SMILES notation for 4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The canonical SMILES for 4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid is CC(C)OCCCNC(CC(=O)Nc1ccccc1Cl)C(=O)O.
What is the InChIKey of 4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The InChIKey is FZMMTFAWPYQAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4/c1-11(2)23-9-5-8-18-14(16(21)22)10-15(20)19-13-7-4-3-6-12(13)17/h3-4,6-7,11,14,18H,5,8-10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid has a molecular weight of 342.82 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid is sourced from PubChem (CID 18580979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).