3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid

C15H17N5O4 — CID 54330319

IUPAC3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(C#N)CC(=O)O)cc1
InChIInChI=1S/C15H17N5O4/c16-8-11(7-14(23)24)20-13(22)6-5-12(21)19-10-3-1-9(2-4-10)15(17)18/h1-4,11H,5-7H2,(H3,17,18)(H,19,21)(H,20,22)(H,23,24)
InChIKeySXWPHUKEERZCIB-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.17
Rot. Bonds8

About 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid

3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid (PubChem CID 54330319) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid.

Molecular Properties

Compound Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid
PubChem CID54330319
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(C#N)CC(=O)O)cc1
InChIInChI=1S/C15H17N5O4/c16-8-11(7-14(23)24)20-13(22)6-5-12(21)19-10-3-1-9(2-4-10)15(17)18/h1-4,11H,5-7H2,(H3,17,18)(H,19,21)(H,20,22)(H,23,24)
InChIKeySXWPHUKEERZCIB-UHFFFAOYSA-N
XLogP0.17
TPSA169.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid
CID 57064726
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
CID 10455388
(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 57134661
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate
CID 15432290
tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate
CID 54212909
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
N-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide
CID 70261878
2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid
CID 22122237
2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid
CID 70261870

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid?
The IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid (CID 54330319) is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid.
What is the SMILES notation for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid?
The canonical SMILES for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(C#N)CC(=O)O)cc1.
What is the InChIKey of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid?
The InChIKey is SXWPHUKEERZCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c16-8-11(7-14(23)24)20-13(22)6-5-12(21)19-10-3-1-9(2-4-10)15(17)18/h1-4,11H,5-7H2,(H3,17,18)(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid?
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid has a molecular weight of 331.33 g/mol, XLogP of 0.17, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid is sourced from PubChem (CID 54330319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).