(3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate

C15H15BrN2O4 — CID 7439560

IUPAC(3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
SMILESO=C([O-])C[C@H]([NH2+]Cc1ccco1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C15H15BrN2O4/c16-11-5-1-2-6-12(11)18-15(21)13(8-14(19)20)17-9-10-4-3-7-22-10/h1-7,13,17H,8-9H2,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyZKHOKALYEIGHCA-ZDUSSCGKSA-N
MW367.20 g/mol
LogP0.25
Rot. Bonds7

About (3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate

(3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate (PubChem CID 7439560) has the molecular formula C15H15BrN2O4 and a molecular weight of 367.20 g/mol. Its IUPAC name is (3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name(3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
PubChem CID7439560
Molecular FormulaC15H15BrN2O4
Molecular Weight367.20 g/mol
Exact Mass366.02
IUPAC Name(3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
SMILESO=C([O-])C[C@H]([NH2+]Cc1ccco1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C15H15BrN2O4/c16-11-5-1-2-6-12(11)18-15(21)13(8-14(19)20)17-9-10-4-3-7-22-10/h1-7,13,17H,8-9H2,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyZKHOKALYEIGHCA-ZDUSSCGKSA-N
XLogP0.25
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7320147
4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 4918988
(3R)-3-(furan-2-ylmethylazaniumyl)-4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 7439600
(3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 6963885
(3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate
CID 7460513
N-(2-bromophenyl)-2-(furan-2-yl)acetamide
CID 110690737
(2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate
CID 7018217
(2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7166295
N-(2-bromophenyl)-2-(furan-2-ylmethylamino)acetamide
CID 2452076
N-(2-bromophenyl)-3-(furan-2-ylmethylamino)propanamide
CID 109018711
(2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 2140680
2-(furan-2-ylmethylazaniumyl)acetate
CID 28743082

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The IUPAC name of (3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate (CID 7439560) is (3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for (3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The canonical SMILES for (3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate is O=C([O-])C[C@H]([NH2+]Cc1ccco1)C(=O)Nc1ccccc1Br.
What is the InChIKey of (3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The InChIKey is ZKHOKALYEIGHCA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15BrN2O4/c16-11-5-1-2-6-12(11)18-15(21)13(8-14(19)20)17-9-10-4-3-7-22-10/h1-7,13,17H,8-9H2,(H,18,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
(3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate has a molecular weight of 367.20 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 7439560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).