(2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate

C18H27BrN2O3 — CID 7592142

IUPAC(2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
SMILESCCCC[C@H](CC)C[NH2+][C@@H](CC(=O)Nc1ccccc1Br)C(=O)[O-]
InChIInChI=1S/C18H27BrN2O3/c1-3-5-8-13(4-2)12-20-16(18(23)24)11-17(22)21-15-10-7-6-9-14(15)19/h6-7,9-10,13,16,20H,3-5,8,11-12H2,1-2H3,(H,21,22)(H,23,24)/t13-,16-/m0/s1
InChIKeyBUYLNWKMJRDLDH-BBRMVZONSA-N
MW399.33 g/mol
LogP1.68
Rot. Bonds11

About (2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate

(2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate (PubChem CID 7592142) has the molecular formula C18H27BrN2O3 and a molecular weight of 399.33 g/mol. Its IUPAC name is (2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
PubChem CID7592142
Molecular FormulaC18H27BrN2O3
Molecular Weight399.33 g/mol
Exact Mass398.12
IUPAC Name(2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
SMILESCCCC[C@H](CC)C[NH2+][C@@H](CC(=O)Nc1ccccc1Br)C(=O)[O-]
InChIInChI=1S/C18H27BrN2O3/c1-3-5-8-13(4-2)12-20-16(18(23)24)11-17(22)21-15-10-7-6-9-14(15)19/h6-7,9-10,13,16,20H,3-5,8,11-12H2,1-2H3,(H,21,22)(H,23,24)/t13-,16-/m0/s1
InChIKeyBUYLNWKMJRDLDH-BBRMVZONSA-N
XLogP1.68
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate with MolForge

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Related Compounds

(2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 7591511
(2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
CID 7592582
(2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
CID 7592128
(2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422244
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate
CID 7590886
N-(2-bromophenyl)-2-(hexan-2-ylamino)acetamide
CID 55050254
(2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 7591522
N-(2-bromophenyl)butanamide
CID 732405
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
N-[2-(2-bromoanilino)-2-oxoethyl]pentanamide
CID 18112658
(2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592117

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate?
The IUPAC name of (2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate (CID 7592142) is (2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate?
The canonical SMILES for (2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate is CCCC[C@H](CC)C[NH2+][C@@H](CC(=O)Nc1ccccc1Br)C(=O)[O-].
What is the InChIKey of (2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate?
The InChIKey is BUYLNWKMJRDLDH-BBRMVZONSA-N. The full InChI is InChI=1S/C18H27BrN2O3/c1-3-5-8-13(4-2)12-20-16(18(23)24)11-17(22)21-15-10-7-6-9-14(15)19/h6-7,9-10,13,16,20H,3-5,8,11-12H2,1-2H3,(H,21,22)(H,23,24)/t13-,16-/m0/s1.
What are the key properties of (2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate?
(2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate has a molecular weight of 399.33 g/mol, XLogP of 1.68, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7592142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).