3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid

C17H17N3O3 — CID 70098656

IUPAC3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1cccc(C(=O)Nc2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C17H17N3O3/c18-16(19)12-4-2-5-13(10-12)17(23)20-14-6-1-3-11(9-14)7-8-15(21)22/h1-6,9-10H,7-8H2,(H3,18,19)(H,20,23)(H,21,22)
InChIKeyNAWLCEWOTQIHLH-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.24
Rot. Bonds6

About 3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid

3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid (PubChem CID 70098656) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid
PubChem CID70098656
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1cccc(C(=O)Nc2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C17H17N3O3/c18-16(19)12-4-2-5-13(10-12)17(23)20-14-6-1-3-11(9-14)7-8-15(21)22/h1-6,9-10H,7-8H2,(H3,18,19)(H,20,23)(H,21,22)
InChIKeyNAWLCEWOTQIHLH-UHFFFAOYSA-N
XLogP2.24
TPSA116.27 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

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CID 67827969
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3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076648
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CID 28759682
N-[3-(2-hydroxyethyl)phenyl]benzamide
CID 139896443
(2S)-2-(3-carbamimidoylanilino)pentanedioic acid
CID 151710941
3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid (CID 70098656) is 3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid is [H]/N=C(\N)c1cccc(C(=O)Nc2cccc(CCC(=O)O)c2)c1.
What is the InChIKey of 3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid?
The InChIKey is NAWLCEWOTQIHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c18-16(19)12-4-2-5-13(10-12)17(23)20-14-6-1-3-11(9-14)7-8-15(21)22/h1-6,9-10H,7-8H2,(H3,18,19)(H,20,23)(H,21,22).
What are the key properties of 3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid?
3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 70098656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).