3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid

C11H12BrClN2O4 — CID 57162274

IUPAC3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid
SMILESNCC(=O)NC(CC(=O)O)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C11H12BrClN2O4/c12-5-1-6(11(19)7(13)2-5)8(3-10(17)18)15-9(16)4-14/h1-2,8,19H,3-4,14H2,(H,15,16)(H,17,18)
InChIKeyMCYSGNDCCWQXFB-UHFFFAOYSA-N
MW351.58 g/mol
LogP1.40
Rot. Bonds5

About 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid

3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid (PubChem CID 57162274) has the molecular formula C11H12BrClN2O4 and a molecular weight of 351.58 g/mol. Its IUPAC name is 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid
PubChem CID57162274
Molecular FormulaC11H12BrClN2O4
Molecular Weight351.58 g/mol
Exact Mass349.97
IUPAC Name3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid
SMILESNCC(=O)NC(CC(=O)O)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C11H12BrClN2O4/c12-5-1-6(11(19)7(13)2-5)8(3-10(17)18)15-9(16)4-14/h1-2,8,19H,3-4,14H2,(H,15,16)(H,17,18)
InChIKeyMCYSGNDCCWQXFB-UHFFFAOYSA-N
XLogP1.40
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.58
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate
CID 59984237
4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171253275
ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate
CID 130349957
3-[(2-aminoacetyl)amino]-3-(3,5-dichlorophenyl)propanoic acid
CID 59080868
3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid
CID 117472465
4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol
CID 130792580
methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 18518152
2-[(1R)-1-amino-2-fluoroethyl]-4-bromo-6-chlorophenol;hydrochloride
CID 171253267
(3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid
CID 10008521
3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid
CID 70067988
methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256604
methyl (3R)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171253262

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid?
The IUPAC name of 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid (CID 57162274) is 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid?
The canonical SMILES for 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid is NCC(=O)NC(CC(=O)O)c1cc(Br)cc(Cl)c1O.
What is the InChIKey of 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid?
The InChIKey is MCYSGNDCCWQXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O4/c12-5-1-6(11(19)7(13)2-5)8(3-10(17)18)15-9(16)4-14/h1-2,8,19H,3-4,14H2,(H,15,16)(H,17,18).
What are the key properties of 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid?
3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid has a molecular weight of 351.58 g/mol, XLogP of 1.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 57162274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).