3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid

C23H29N3O5 — CID 19757362

IUPAC3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C23H29N3O5/c1-30-17-11-12-18(20(13-17)31-2)19(14-22(28)29)26-21(27)6-4-3-5-15-7-9-16(10-8-15)23(24)25/h7-13,19H,3-6,14H2,1-2H3,(H3,24,25)(H,26,27)(H,28,29)
InChIKeyDOTNCFVICZLAQT-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.03
Rot. Bonds12

About 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid

3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid (PubChem CID 19757362) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid
PubChem CID19757362
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C23H29N3O5/c1-30-17-11-12-18(20(13-17)31-2)19(14-22(28)29)26-21(27)6-4-3-5-15-7-9-16(10-8-15)23(24)25/h7-13,19H,3-6,14H2,1-2H3,(H3,24,25)(H,26,27)(H,28,29)
InChIKeyDOTNCFVICZLAQT-UHFFFAOYSA-N
XLogP3.03
TPSA134.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
CID 19757354
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid
CID 57282907
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid
CID 19431773
3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid
CID 120606640
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 134053548
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid
CID 19757318
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
3-(2,4-dimethoxyphenyl)-3-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 120532029
ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide
CID 67661110
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid (CID 19757362) is 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid is [H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)O)c2ccc(OC)cc2OC)cc1.
What is the InChIKey of 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid?
The InChIKey is DOTNCFVICZLAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-30-17-11-12-18(20(13-17)31-2)19(14-22(28)29)26-21(27)6-4-3-5-15-7-9-16(10-8-15)23(24)25/h7-13,19H,3-6,14H2,1-2H3,(H3,24,25)(H,26,27)(H,28,29).
What are the key properties of 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid?
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid has a molecular weight of 427.50 g/mol, XLogP of 3.03, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 19757362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).