(2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid

C16H24N2O5 — CID 7592267

IUPAC(2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCC(C)OCCCN[C@@H](CC(=O)Nc1ccccc1O)C(=O)O
InChIInChI=1S/C16H24N2O5/c1-11(2)23-9-5-8-17-13(16(21)22)10-15(20)18-12-6-3-4-7-14(12)19/h3-4,6-7,11,13,17,19H,5,8-10H2,1-2H3,(H,18,20)(H,21,22)/t13-/m0/s1
InChIKeyUOUHHTBBBUBIAW-ZDUSSCGKSA-N
MW324.38 g/mol
LogP1.58
Rot. Bonds10

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

(2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid (PubChem CID 7592267) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
PubChem CID7592267
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name(2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCC(C)OCCCN[C@@H](CC(=O)Nc1ccccc1O)C(=O)O
InChIInChI=1S/C16H24N2O5/c1-11(2)23-9-5-8-17-13(16(21)22)10-15(20)18-12-6-3-4-7-14(12)19/h3-4,6-7,11,13,17,19H,5,8-10H2,1-2H3,(H,18,20)(H,21,22)/t13-/m0/s1
InChIKeyUOUHHTBBBUBIAW-ZDUSSCGKSA-N
XLogP1.58
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979
(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592447
2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 18858413
(2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7592265
4-(2,5-dichloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18581064
(2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7421967
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
4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid
CID 82322275
4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
(2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592117
(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 7025341

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The IUPAC name of (2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid (CID 7592267) is (2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The canonical SMILES for (2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid is CC(C)OCCCN[C@@H](CC(=O)Nc1ccccc1O)C(=O)O.
What is the InChIKey of (2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The InChIKey is UOUHHTBBBUBIAW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-11(2)23-9-5-8-17-13(16(21)22)10-15(20)18-12-6-3-4-7-14(12)19/h3-4,6-7,11,13,17,19H,5,8-10H2,1-2H3,(H,18,20)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
(2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid has a molecular weight of 324.38 g/mol, XLogP of 1.58, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid is sourced from PubChem (CID 7592267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).