(3S)-3-[4-(4-carbamimidoylanilino)butanoylamino]pent-4-enoic acid

C16H22N4O3 — CID 11723405

IUPAC(3S)-3-[4-(4-carbamimidoylanilino)butanoylamino]pent-4-enoic acid
SMILES[H]/N=C(\N)c1ccc(NCCCC(=O)N[C@H](C=C)CC(=O)O)cc1
InChIInChI=1S/C16H22N4O3/c1-2-12(10-15(22)23)20-14(21)4-3-9-19-13-7-5-11(6-8-13)16(17)18/h2,5-8,12,19H,1,3-4,9-10H2,(H3,17,18)(H,20,21)(H,22,23)/t12-/m1/s1
InChIKeyBLUYFFLDHADJNU-GFCCVEGCSA-N
MW318.38 g/mol
LogP1.31
Rot. Bonds10

About (3S)-3-[4-(4-carbamimidoylanilino)butanoylamino]pent-4-enoic acid

(3S)-3-[4-(4-carbamimidoylanilino)butanoylamino]pent-4-enoic acid (PubChem CID 11723405) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (3S)-3-[4-(4-carbamimidoylanilino)butanoylamino]pent-4-enoic acid.

Molecular Properties

Compound Name(3S)-3-[4-(4-carbamimidoylanilino)butanoylamino]pent-4-enoic acid
PubChem CID11723405
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(3S)-3-[4-(4-carbamimidoylanilino)butanoylamino]pent-4-enoic acid
SMILES[H]/N=C(\N)c1ccc(NCCCC(=O)N[C@H](C=C)CC(=O)O)cc1
InChIInChI=1S/C16H22N4O3/c1-2-12(10-15(22)23)20-14(21)4-3-9-19-13-7-5-11(6-8-13)16(17)18/h2,5-8,12,19H,1,3-4,9-10H2,(H3,17,18)(H,20,21)(H,22,23)/t12-/m1/s1
InChIKeyBLUYFFLDHADJNU-GFCCVEGCSA-N
XLogP1.31
TPSA128.30 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-carbamimidoylanilino)butanoylamino]pent-4-enoic acid?
The IUPAC name of (3S)-3-[4-(4-carbamimidoylanilino)butanoylamino]pent-4-enoic acid (CID 11723405) is (3S)-3-[4-(4-carbamimidoylanilino)butanoylamino]pent-4-enoic acid.
What is the SMILES notation for (3S)-3-[4-(4-carbamimidoylanilino)butanoylamino]pent-4-enoic acid?
The canonical SMILES for (3S)-3-[4-(4-carbamimidoylanilino)butanoylamino]pent-4-enoic acid is [H]/N=C(\N)c1ccc(NCCCC(=O)N[C@H](C=C)CC(=O)O)cc1.
What is the InChIKey of (3S)-3-[4-(4-carbamimidoylanilino)butanoylamino]pent-4-enoic acid?
The InChIKey is BLUYFFLDHADJNU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-2-12(10-15(22)23)20-14(21)4-3-9-19-13-7-5-11(6-8-13)16(17)18/h2,5-8,12,19H,1,3-4,9-10H2,(H3,17,18)(H,20,21)(H,22,23)/t12-/m1/s1.
What are the key properties of (3S)-3-[4-(4-carbamimidoylanilino)butanoylamino]pent-4-enoic acid?
(3S)-3-[4-(4-carbamimidoylanilino)butanoylamino]pent-4-enoic acid has a molecular weight of 318.38 g/mol, XLogP of 1.31, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-carbamimidoylanilino)butanoylamino]pent-4-enoic acid is sourced from PubChem (CID 11723405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).