(3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid

C14H20BrN3O3 — CID 6999204

IUPAC(3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid
SMILESCCNCCN[C@@H](CC(=O)O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H20BrN3O3/c1-2-16-7-8-17-12(9-13(19)20)14(21)18-11-5-3-10(15)4-6-11/h3-6,12,16-17H,2,7-9H2,1H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyANRZGSZTRFXLKF-LBPRGKRZSA-N
MW358.24 g/mol
LogP1.43
Rot. Bonds9

About (3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid

(3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid (PubChem CID 6999204) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is (3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid
PubChem CID6999204
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name(3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid
SMILESCCNCCN[C@@H](CC(=O)O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H20BrN3O3/c1-2-16-7-8-17-12(9-13(19)20)14(21)18-11-5-3-10(15)4-6-11/h3-6,12,16-17H,2,7-9H2,1H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyANRZGSZTRFXLKF-LBPRGKRZSA-N
XLogP1.43
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 51.43
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

3-[2-(ethylamino)ethylamino]-4-(2-methylanilino)-4-oxobutanoic acid
CID 11836790
3-[(4-bromophenyl)carbamoylamino]-N-[2-(ethylamino)ethyl]propanamide
CID 119508627
2-bromo-N-(4-bromophenyl)butanamide
CID 25219718
(3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid
CID 951097
(3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid
CID 26313997
(2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid
CID 30642673
(2R)-2-amino-N-(4-bromophenyl)pentanamide
CID 103793741
(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7422377
4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072595
4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18581206
N-(3,4-dimethylphenyl)-3-(ethylamino)-2-methylpropanamide
CID 62852690
N-(4-bromophenyl)-2-cyanobutanamide
CID 55207882

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid (CID 6999204) is (3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid is CCNCCN[C@@H](CC(=O)O)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid?
The InChIKey is ANRZGSZTRFXLKF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-2-16-7-8-17-12(9-13(19)20)14(21)18-11-5-3-10(15)4-6-11/h3-6,12,16-17H,2,7-9H2,1H3,(H,18,21)(H,19,20)/t12-/m0/s1.
What are the key properties of (3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid?
(3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid has a molecular weight of 358.24 g/mol, XLogP of 1.43, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-bromoanilino)-3-[2-(ethylamino)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 6999204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).