(2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid

C14H20BrN3O3 — CID 30642673

IUPAC(2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid
SMILESCN(C)CCN[C@H](CC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H20BrN3O3/c1-18(2)8-7-16-12(14(20)21)9-13(19)17-11-5-3-10(15)4-6-11/h3-6,12,16H,7-9H2,1-2H3,(H,17,19)(H,20,21)/t12-/m1/s1
InChIKeyXSFNALZOVIVQME-GFCCVEGCSA-N
MW358.24 g/mol
LogP1.38
Rot. Bonds8

About (2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid

(2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid (PubChem CID 30642673) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is (2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid
PubChem CID30642673
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name(2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid
SMILESCN(C)CCN[C@H](CC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H20BrN3O3/c1-18(2)8-7-16-12(14(20)21)9-13(19)17-11-5-3-10(15)4-6-11/h3-6,12,16H,7-9H2,1-2H3,(H,17,19)(H,20,21)/t12-/m1/s1
InChIKeyXSFNALZOVIVQME-GFCCVEGCSA-N
XLogP1.38
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7422377
4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18581206
(2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
CID 7166042
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
(2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid
CID 7591289
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 7590951
4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid
CID 27331834
(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591170
(2R)-4-(4-anilinoanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 7591377
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid (CID 30642673) is (2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid is CN(C)CCN[C@H](CC(=O)Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid?
The InChIKey is XSFNALZOVIVQME-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-18(2)8-7-16-12(14(20)21)9-13(19)17-11-5-3-10(15)4-6-11/h3-6,12,16H,7-9H2,1-2H3,(H,17,19)(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid?
(2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid has a molecular weight of 358.24 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 30642673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).