3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid

C20H20F2N4O4 — CID 57064726

IUPAC3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)O)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C20H20F2N4O4/c21-13-7-12(8-14(22)9-13)16(10-19(29)30)26-18(28)6-5-17(27)25-15-3-1-11(2-4-15)20(23)24/h1-4,7-9,16H,5-6,10H2,(H3,23,24)(H,25,27)(H,26,28)(H,29,30)
InChIKeyFCEXRHPKHMDOQN-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.30
Rot. Bonds9

About 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid

3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid (PubChem CID 57064726) has the molecular formula C20H20F2N4O4 and a molecular weight of 418.40 g/mol. Its IUPAC name is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid
PubChem CID57064726
Molecular FormulaC20H20F2N4O4
Molecular Weight418.40 g/mol
Exact Mass418.15
IUPAC Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)O)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C20H20F2N4O4/c21-13-7-12(8-14(22)9-13)16(10-19(29)30)26-18(28)6-5-17(27)25-15-3-1-11(2-4-15)20(23)24/h1-4,7-9,16H,5-6,10H2,(H3,23,24)(H,25,27)(H,26,28)(H,29,30)
InChIKeyFCEXRHPKHMDOQN-UHFFFAOYSA-N
XLogP2.30
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.30
H-Bond Donors ≤ 55
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

3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid
CID 54330319
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 57134661
(3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 67839518
3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 19742237
4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
CID 19757354
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate
CID 15432290
ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
CID 10455388
tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate
CID 54212909
2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid
CID 22122237

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid?
The IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid (CID 57064726) is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid?
The canonical SMILES for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)O)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid?
The InChIKey is FCEXRHPKHMDOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O4/c21-13-7-12(8-14(22)9-13)16(10-19(29)30)26-18(28)6-5-17(27)25-15-3-1-11(2-4-15)20(23)24/h1-4,7-9,16H,5-6,10H2,(H3,23,24)(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid?
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid has a molecular weight of 418.40 g/mol, XLogP of 2.30, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid is sourced from PubChem (CID 57064726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).