3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride

C18H21Br2ClN4O3 — CID 67805429

IUPAC3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride
SMILESCl.Nc1cc(C(=O)NCCC(=O)O)ccc1NCCc1cc(Br)c(N)c(Br)c1
InChIInChI=1S/C18H20Br2N4O3.ClH/c19-12-7-10(8-13(20)17(12)22)3-5-23-15-2-1-11(9-14(15)21)18(27)24-6-4-16(25)26;/h1-2,7-9,23H,3-6,21-22H2,(H,24,27)(H,25,26);1H
InChIKeyVYJZTCZTIIAMNX-UHFFFAOYSA-N
MW536.65 g/mol
LogP3.66
Rot. Bonds8

About 3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride

3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride (PubChem CID 67805429) has the molecular formula C18H21Br2ClN4O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is 3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride
PubChem CID67805429
Molecular FormulaC18H21Br2ClN4O3
Molecular Weight536.65 g/mol
Exact Mass533.97
IUPAC Name3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride
SMILESCl.Nc1cc(C(=O)NCCC(=O)O)ccc1NCCc1cc(Br)c(N)c(Br)c1
InChIInChI=1S/C18H20Br2N4O3.ClH/c19-12-7-10(8-13(20)17(12)22)3-5-23-15-2-1-11(9-14(15)21)18(27)24-6-4-16(25)26;/h1-2,7-9,23H,3-6,21-22H2,(H,24,27)(H,25,26);1H
InChIKeyVYJZTCZTIIAMNX-UHFFFAOYSA-N
XLogP3.66
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride 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

3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid
CID 115127628
acetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride
CID 67805972
3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide
CID 100622291
1-[3-amino-4-(2-phenylethylamino)phenyl]ethanone
CID 96664330
3-amino-4-bromo-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 61092321
4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid
CID 175262787
methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate
CID 82999985
4-[(3-amino-4-methylbenzoyl)amino]butanoic acid
CID 61158961
3-amino-N-ethyl-4-(pentylamino)benzamide
CID 82999753
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139657
methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
CID 114003913
3-amino-N-ethyl-4-(5-methylhexylamino)benzamide
CID 82999486

Frequently Asked Questions

What is the IUPAC name of 3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride (CID 67805429) is 3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride is Cl.Nc1cc(C(=O)NCCC(=O)O)ccc1NCCc1cc(Br)c(N)c(Br)c1.
What is the InChIKey of 3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride?
The InChIKey is VYJZTCZTIIAMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2N4O3.ClH/c19-12-7-10(8-13(20)17(12)22)3-5-23-15-2-1-11(9-14(15)21)18(27)24-6-4-16(25)26;/h1-2,7-9,23H,3-6,21-22H2,(H,24,27)(H,25,26);1H.
What are the key properties of 3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride?
3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride has a molecular weight of 536.65 g/mol, XLogP of 3.66, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 67805429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).