(2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide

C12H15BrN2O3 — CID 113465062

IUPAC(2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide
SMILESC=C(Br)CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H15BrN2O3/c1-7(13)6-15-12(18)9(14)4-8-2-3-10(16)11(17)5-8/h2-3,5,9,16-17H,1,4,6,14H2,(H,15,18)/t9-/m0/s1
InChIKeyLEKWRUDFKRCEJA-VIFPVBQESA-N
MW315.17 g/mol
LogP0.99
Rot. Bonds5

About (2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide

(2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide (PubChem CID 113465062) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide
PubChem CID113465062
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name(2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide
SMILESC=C(Br)CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H15BrN2O3/c1-7(13)6-15-12(18)9(14)4-8-2-3-10(16)11(17)5-8/h2-3,5,9,16-17H,1,4,6,14H2,(H,15,18)/t9-/m0/s1
InChIKeyLEKWRUDFKRCEJA-VIFPVBQESA-N
XLogP0.99
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
CID 61155614
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate
CID 54038783
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide (CID 113465062) is (2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide is C=C(Br)CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide?
The InChIKey is LEKWRUDFKRCEJA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-7(13)6-15-12(18)9(14)4-8-2-3-10(16)11(17)5-8/h2-3,5,9,16-17H,1,4,6,14H2,(H,15,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide?
(2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide has a molecular weight of 315.17 g/mol, XLogP of 0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide is sourced from PubChem (CID 113465062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).