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

C21H24N4O4 — CID 10363350

IUPAC3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C21H24N4O4/c22-21(23)15-6-8-16(9-7-15)24-18(26)10-11-19(27)25-17(13-20(28)29)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H3,22,23)(H,24,26)(H,25,27)(H,28,29)
InChIKeyCAQDUHNPVUZFGR-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.89
Rot. Bonds10

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

3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid (PubChem CID 10363350) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid
PubChem CID10363350
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C21H24N4O4/c22-21(23)15-6-8-16(9-7-15)24-18(26)10-11-19(27)25-17(13-20(28)29)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H3,22,23)(H,24,26)(H,25,27)(H,28,29)
InChIKeyCAQDUHNPVUZFGR-UHFFFAOYSA-N
XLogP1.89
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.89
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'}

Analyze 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Xemilofiban acid
CID 9862322
3-[3-(4-Carbamimidoyl-benzoylamino)-benzoylamino]-propionic acid
CID 9819970
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-5-trimethylsilanyl-pent-4-ynoic acid
CID 9978473
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-3-(3,4-difluoro-phenyl)-propionic acid
CID 10093461
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-pent-4-ynoic acid
CID 10359266
(S)-3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-pent-4-enoic acid
CID 10359401
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-hex-5-enoic acid
CID 10405336
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-3-phenyl-propionic acid
CID 10407528
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-pent-4-enoic acid
CID 10449423
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-butyric acid
CID 15233759
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-6-methoxy-hex-4-ynoic acid
CID 44316579
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-6,6-dimethyl-hept-4-ynoic acid
CID 10045699

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid (CID 10363350) is 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)O)Cc2ccccc2)cc1.
What is the InChIKey of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is CAQDUHNPVUZFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c22-21(23)15-6-8-16(9-7-15)24-18(26)10-11-19(27)25-17(13-20(28)29)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H3,22,23)(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid?
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 396.45 g/mol, XLogP of 1.89, 10 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]-4-phenylbutanoic acid is sourced from PubChem (CID 10363350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).