3-[[3-[[4-(aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid

C18H19N3O4 — CID 10449983

IUPAC3-[[3-[[4-(aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid
SMILESNCc1ccc(C(=O)Nc2cccc(C(=O)NCCC(=O)O)c2)cc1
InChIInChI=1S/C18H19N3O4/c19-11-12-4-6-13(7-5-12)18(25)21-15-3-1-2-14(10-15)17(24)20-9-8-16(22)23/h1-7,10H,8-9,11,19H2,(H,20,24)(H,21,25)(H,22,23)
InChIKeyNSQHTRUGYPFBRJ-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.60
Rot. Bonds7

About 3-[[3-[[4-(aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid

3-[[3-[[4-(aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid (PubChem CID 10449983) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[[3-[[4-(aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-(aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid
PubChem CID10449983
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name3-[[3-[[4-(aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid
SMILESNCc1ccc(C(=O)Nc2cccc(C(=O)NCCC(=O)O)c2)cc1
InChIInChI=1S/C18H19N3O4/c19-11-12-4-6-13(7-5-12)18(25)21-15-3-1-2-14(10-15)17(24)20-9-8-16(22)23/h1-7,10H,8-9,11,19H2,(H,20,24)(H,21,25)(H,22,23)
InChIKeyNSQHTRUGYPFBRJ-UHFFFAOYSA-N
XLogP1.60
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-(aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-[[4-(aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid (CID 10449983) is 3-[[3-[[4-(aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-(aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-[[4-(aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid is NCc1ccc(C(=O)Nc2cccc(C(=O)NCCC(=O)O)c2)cc1.
What is the InChIKey of 3-[[3-[[4-(aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is NSQHTRUGYPFBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c19-11-12-4-6-13(7-5-12)18(25)21-15-3-1-2-14(10-15)17(24)20-9-8-16(22)23/h1-7,10H,8-9,11,19H2,(H,20,24)(H,21,25)(H,22,23).
What are the key properties of 3-[[3-[[4-(aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid?
3-[[3-[[4-(aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 341.37 g/mol, XLogP of 1.60, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-(aminomethyl)benzoyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10449983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).