2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C18H18Cl2N4O3 — CID 118138580

IUPAC2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1cccc(Cl)c1Cl)NC(=O)c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C18H18Cl2N4O3/c19-13-3-1-2-12(15(13)20)9-23-18(22)24-16(25)11-6-4-10(5-7-11)8-14(21)17(26)27/h1-7,14H,8-9,21H2,(H,26,27)(H3,22,23,24,25)
InChIKeyZRHIRWKQARLXSE-UHFFFAOYSA-N
MW409.27 g/mol
LogP2.19
Rot. Bonds6

About 2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138580) has the molecular formula C18H18Cl2N4O3 and a molecular weight of 409.27 g/mol. Its IUPAC name is 2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138580
Molecular FormulaC18H18Cl2N4O3
Molecular Weight409.27 g/mol
Exact Mass408.08
IUPAC Name2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1cccc(Cl)c1Cl)NC(=O)c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C18H18Cl2N4O3/c19-13-3-1-2-12(15(13)20)9-23-18(22)24-16(25)11-6-4-10(5-7-11)8-14(21)17(26)27/h1-7,14H,8-9,21H2,(H,26,27)(H3,22,23,24,25)
InChIKeyZRHIRWKQARLXSE-UHFFFAOYSA-N
XLogP2.19
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138801
(2S)-2-amino-3-[4-[[N'-[[2-(3-fluorophenyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138482
(2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138500
(2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138669
2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138696
2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138838
2-amino-3-[4-[[N'-[[2-chloro-6-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138781
(2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138531
(2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138734
(2S)-2-amino-3-[4-[[N'-[[2-(oxan-4-yloxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138826
(2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138534
(2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138748

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138580) is 2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N\Cc1cccc(Cl)c1Cl)NC(=O)c1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is ZRHIRWKQARLXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O3/c19-13-3-1-2-12(15(13)20)9-23-18(22)24-16(25)11-6-4-10(5-7-11)8-14(21)17(26)27/h1-7,14H,8-9,21H2,(H,26,27)(H3,22,23,24,25).
What are the key properties of 2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 409.27 g/mol, XLogP of 2.19, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).