(2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid

C17H25BrN2O3 — CID 7104150

IUPAC(2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid
SMILESCCN(CC)CCCN[C@@H](CC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C17H25BrN2O3/c1-3-20(4-2)11-5-10-19-15(17(22)23)12-16(21)13-6-8-14(18)9-7-13/h6-9,15,19H,3-5,10-12H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyMIIVPDZZUGXBEQ-HNNXBMFYSA-N
MW385.30 g/mol
LogP2.80
Rot. Bonds11

About (2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid

(2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid (PubChem CID 7104150) has the molecular formula C17H25BrN2O3 and a molecular weight of 385.30 g/mol. Its IUPAC name is (2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid
PubChem CID7104150
Molecular FormulaC17H25BrN2O3
Molecular Weight385.30 g/mol
Exact Mass384.10
IUPAC Name(2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid
SMILESCCN(CC)CCCN[C@@H](CC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C17H25BrN2O3/c1-3-20(4-2)11-5-10-19-15(17(22)23)12-16(21)13-6-8-14(18)9-7-13/h6-9,15,19H,3-5,10-12H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyMIIVPDZZUGXBEQ-HNNXBMFYSA-N
XLogP2.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid
CID 4020703
1-(4-bromophenyl)-4-[ethyl(2-methylpropyl)amino]butan-1-one
CID 43793005
2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 45067979
(2S)-4-(4-bromophenyl)-2-(cyclopropylamino)-4-oxobutanoic acid
CID 683172
(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7422377
2-(ethylamino)-4-oxo-4-phenylbutanoic acid
CID 23008759
(2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid
CID 30642673
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
(2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
CID 7166042
4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18581206
1-(4-bromophenyl)-4-[butyl(2-hydroxyethyl)amino]butan-1-one
CID 60689568

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid (CID 7104150) is (2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid is CCN(CC)CCCN[C@@H](CC(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid?
The InChIKey is MIIVPDZZUGXBEQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25BrN2O3/c1-3-20(4-2)11-5-10-19-15(17(22)23)12-16(21)13-6-8-14(18)9-7-13/h6-9,15,19H,3-5,10-12H2,1-2H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid?
(2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid has a molecular weight of 385.30 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-bromophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 7104150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).