(3S,6S)-3-amino-6-(4-carbamimidoylphenoxy)-6-(1-methylpiperidin-4-yl)-4-oxohexanoic acid

C19H28N4O4 — CID 67558756

IUPAC(3S,6S)-3-amino-6-(4-carbamimidoylphenoxy)-6-(1-methylpiperidin-4-yl)-4-oxohexanoic acid
SMILES[H]/N=C(\N)c1ccc(O[C@@H](CC(=O)[C@@H](N)CC(=O)O)C2CCN(C)CC2)cc1
InChIInChI=1S/C19H28N4O4/c1-23-8-6-12(7-9-23)17(11-16(24)15(20)10-18(25)26)27-14-4-2-13(3-5-14)19(21)22/h2-5,12,15,17H,6-11,20H2,1H3,(H3,21,22)(H,25,26)/t15-,17-/m0/s1
InChIKeyOAAYHHJTSCMMJF-RDJZCZTQSA-N
MW376.46 g/mol
LogP0.82
Rot. Bonds9

About (3S,6S)-3-amino-6-(4-carbamimidoylphenoxy)-6-(1-methylpiperidin-4-yl)-4-oxohexanoic acid

(3S,6S)-3-amino-6-(4-carbamimidoylphenoxy)-6-(1-methylpiperidin-4-yl)-4-oxohexanoic acid (PubChem CID 67558756) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is (3S,6S)-3-amino-6-(4-carbamimidoylphenoxy)-6-(1-methylpiperidin-4-yl)-4-oxohexanoic acid.

Molecular Properties

Compound Name(3S,6S)-3-amino-6-(4-carbamimidoylphenoxy)-6-(1-methylpiperidin-4-yl)-4-oxohexanoic acid
PubChem CID67558756
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name(3S,6S)-3-amino-6-(4-carbamimidoylphenoxy)-6-(1-methylpiperidin-4-yl)-4-oxohexanoic acid
SMILES[H]/N=C(\N)c1ccc(O[C@@H](CC(=O)[C@@H](N)CC(=O)O)C2CCN(C)CC2)cc1
InChIInChI=1S/C19H28N4O4/c1-23-8-6-12(7-9-23)17(11-16(24)15(20)10-18(25)26)27-14-4-2-13(3-5-14)19(21)22/h2-5,12,15,17H,6-11,20H2,1H3,(H3,21,22)(H,25,26)/t15-,17-/m0/s1
InChIKeyOAAYHHJTSCMMJF-RDJZCZTQSA-N
XLogP0.82
TPSA142.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-amino-6-(4-carbamimidoylphenoxy)-6-(1-methylpiperidin-4-yl)-4-oxohexanoic acid?
The IUPAC name of (3S,6S)-3-amino-6-(4-carbamimidoylphenoxy)-6-(1-methylpiperidin-4-yl)-4-oxohexanoic acid (CID 67558756) is (3S,6S)-3-amino-6-(4-carbamimidoylphenoxy)-6-(1-methylpiperidin-4-yl)-4-oxohexanoic acid.
What is the SMILES notation for (3S,6S)-3-amino-6-(4-carbamimidoylphenoxy)-6-(1-methylpiperidin-4-yl)-4-oxohexanoic acid?
The canonical SMILES for (3S,6S)-3-amino-6-(4-carbamimidoylphenoxy)-6-(1-methylpiperidin-4-yl)-4-oxohexanoic acid is [H]/N=C(\N)c1ccc(O[C@@H](CC(=O)[C@@H](N)CC(=O)O)C2CCN(C)CC2)cc1.
What is the InChIKey of (3S,6S)-3-amino-6-(4-carbamimidoylphenoxy)-6-(1-methylpiperidin-4-yl)-4-oxohexanoic acid?
The InChIKey is OAAYHHJTSCMMJF-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-23-8-6-12(7-9-23)17(11-16(24)15(20)10-18(25)26)27-14-4-2-13(3-5-14)19(21)22/h2-5,12,15,17H,6-11,20H2,1H3,(H3,21,22)(H,25,26)/t15-,17-/m0/s1.
What are the key properties of (3S,6S)-3-amino-6-(4-carbamimidoylphenoxy)-6-(1-methylpiperidin-4-yl)-4-oxohexanoic acid?
(3S,6S)-3-amino-6-(4-carbamimidoylphenoxy)-6-(1-methylpiperidin-4-yl)-4-oxohexanoic acid has a molecular weight of 376.46 g/mol, XLogP of 0.82, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-amino-6-(4-carbamimidoylphenoxy)-6-(1-methylpiperidin-4-yl)-4-oxohexanoic acid is sourced from PubChem (CID 67558756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).