(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

C19H17BrN2O3 — CID 1182064

IUPAC(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)Nc1ccccc1Br)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17BrN2O3/c1-11(2)16(17(23)21-15-10-6-5-9-14(15)20)22-18(24)12-7-3-4-8-13(12)19(22)25/h3-11,16H,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyKYAAVXRUAZQOIZ-INIZCTEOSA-N
MW401.26 g/mol
LogP3.71
Rot. Bonds4

About (2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (PubChem CID 1182064) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is (2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
PubChem CID1182064
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)Nc1ccccc1Br)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17BrN2O3/c1-11(2)16(17(23)21-15-10-6-5-9-14(15)20)22-18(24)12-7-3-4-8-13(12)19(22)25/h3-11,16H,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyKYAAVXRUAZQOIZ-INIZCTEOSA-N
XLogP3.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 1112265
N-(3,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55345703
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2420991
(2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 9255789
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 978736
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-methylbutanamide
CID 680589
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-sulfamoylphenyl)butanamide
CID 1306467
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide
CID 134124262
(2R)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 985938
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978515
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978517
N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 2787122

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The IUPAC name of (2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (CID 1182064) is (2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The canonical SMILES for (2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is CC(C)[C@@H](C(=O)Nc1ccccc1Br)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The InChIKey is KYAAVXRUAZQOIZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-11(2)16(17(23)21-15-10-6-5-9-14(15)20)22-18(24)12-7-3-4-8-13(12)19(22)25/h3-11,16H,1-2H3,(H,21,23)/t16-/m0/s1.
What are the key properties of (2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide has a molecular weight of 401.26 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 1182064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).