(2S)-2-amino-N-[2-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide

C15H22BrN3O2 — CID 82963456

IUPAC(2S)-2-amino-N-[2-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide
SMILESCC(NC(=O)CNC(=O)[C@@H](N)C(C)C)c1ccccc1Br
InChIInChI=1S/C15H22BrN3O2/c1-9(2)14(17)15(21)18-8-13(20)19-10(3)11-6-4-5-7-12(11)16/h4-7,9-10,14H,8,17H2,1-3H3,(H,18,21)(H,19,20)/t10?,14-/m0/s1
InChIKeyHYYIRFYOOYBRHI-SBNLOKMTSA-N
MW356.26 g/mol
LogP1.73
Rot. Bonds6

About (2S)-2-amino-N-[2-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 82963456) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide
PubChem CID82963456
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name(2S)-2-amino-N-[2-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide
SMILESCC(NC(=O)CNC(=O)[C@@H](N)C(C)C)c1ccccc1Br
InChIInChI=1S/C15H22BrN3O2/c1-9(2)14(17)15(21)18-8-13(20)19-10(3)11-6-4-5-7-12(11)16/h4-7,9-10,14H,8,17H2,1-3H3,(H,18,21)(H,19,20)/t10?,14-/m0/s1
InChIKeyHYYIRFYOOYBRHI-SBNLOKMTSA-N
XLogP1.73
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[1-(2-bromophenyl)ethyl]butanamide
CID 60837651
(2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide
CID 82964432
2-amino-N-[(1S)-1-(2-bromophenyl)ethyl]butanamide
CID 81397158
(2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide
CID 82961932
3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-2-methylbutanamide
CID 113416387
(E)-N-[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9220038
N-[1-(2-bromophenyl)ethyl]-4-hydroxypentanamide
CID 79205047
N-[1-(2-bromophenyl)ethyl]-2-(2-chlorophenyl)acetamide
CID 42998474
2-(4-aminophenyl)-N-[(1R)-1-(2-bromophenyl)ethyl]acetamide
CID 81383148
2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide
CID 81383036
3-amino-N-[(1R)-1-(2-bromophenyl)ethyl]-5,5-dimethylhexanamide
CID 104867337
N-[1-(2-bromophenyl)ethyl]-4-hydroxybutanamide
CID 79204955

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide (CID 82963456) is (2S)-2-amino-N-[2-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide is CC(NC(=O)CNC(=O)[C@@H](N)C(C)C)c1ccccc1Br.
What is the InChIKey of (2S)-2-amino-N-[2-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide?
The InChIKey is HYYIRFYOOYBRHI-SBNLOKMTSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-9(2)14(17)15(21)18-8-13(20)19-10(3)11-6-4-5-7-12(11)16/h4-7,9-10,14H,8,17H2,1-3H3,(H,18,21)(H,19,20)/t10?,14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 356.26 g/mol, XLogP of 1.73, 6 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-[1-(2-bromophenyl)ethylamino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 82963456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).