(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid

C13H17BrN2O4 — CID 7422377

IUPAC(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
SMILESO=C(C[C@H](NCCCO)C(=O)O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O4/c14-9-2-4-10(5-3-9)16-12(18)8-11(13(19)20)15-6-1-7-17/h2-5,11,15,17H,1,6-8H2,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyJJUGRZRYHQKJLO-NSHDSACASA-N
MW345.19 g/mol
LogP1.20
Rot. Bonds8

About (2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid

(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid (PubChem CID 7422377) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is (2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
PubChem CID7422377
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
SMILESO=C(C[C@H](NCCCO)C(=O)O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O4/c14-9-2-4-10(5-3-9)16-12(18)8-11(13(19)20)15-6-1-7-17/h2-5,11,15,17H,1,6-8H2,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyJJUGRZRYHQKJLO-NSHDSACASA-N
XLogP1.20
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.20
H-Bond Donors ≤ 54
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-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18581206
(2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 7591444
(2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid
CID 30642673
4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 3360115
4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid
CID 27331834
(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7592493
(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591170
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591100

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid (CID 7422377) is (2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid is O=C(C[C@H](NCCCO)C(=O)O)Nc1ccc(Br)cc1.
What is the InChIKey of (2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
The InChIKey is JJUGRZRYHQKJLO-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrN2O4/c14-9-2-4-10(5-3-9)16-12(18)8-11(13(19)20)15-6-1-7-17/h2-5,11,15,17H,1,6-8H2,(H,16,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid has a molecular weight of 345.19 g/mol, XLogP of 1.20, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 7422377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).