(2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide

C14H20BrN3O2 — CID 81433320

IUPAC(2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCc1cc(NC(=O)CNC(=O)[C@@H](N)C(C)C)ccc1Br
InChIInChI=1S/C14H20BrN3O2/c1-8(2)13(16)14(20)17-7-12(19)18-10-4-5-11(15)9(3)6-10/h4-6,8,13H,7,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyWFNKYVYAMKSMJM-ZDUSSCGKSA-N
MW342.24 g/mol
LogP1.80
Rot. Bonds5

About (2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 81433320) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide
PubChem CID81433320
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name(2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCc1cc(NC(=O)CNC(=O)[C@@H](N)C(C)C)ccc1Br
InChIInChI=1S/C14H20BrN3O2/c1-8(2)13(16)14(20)17-7-12(19)18-10-4-5-11(15)9(3)6-10/h4-6,8,13H,7,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyWFNKYVYAMKSMJM-ZDUSSCGKSA-N
XLogP1.80
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
CID 82962397
(2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide
CID 107574189
(2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 82962341
(2S)-2-amino-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
CID 82961362
(2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide
CID 82962538
(2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 82963168
N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-(2-methylphenyl)acetamide
CID 113000611
(2S)-2-amino-N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 81425570
2-amino-N-(4-bromo-3-methylphenyl)-3,3-dimethylbutanamide
CID 76891825
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
(2S)-2-amino-N-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 82963463
(2S)-2-amino-N-[2-(3-ethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 82963498

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide (CID 81433320) is (2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide is Cc1cc(NC(=O)CNC(=O)[C@@H](N)C(C)C)ccc1Br.
What is the InChIKey of (2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is WFNKYVYAMKSMJM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-8(2)13(16)14(20)17-7-12(19)18-10-4-5-11(15)9(3)6-10/h4-6,8,13H,7,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 342.24 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 81433320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).