(3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid

C15H26N4O4 — CID 46241290

IUPAC(3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C15H26N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h6,10-13H,4-5,7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t11-,12+,13+/m0/s1
InChIKeyHGYRNBWLYZJBDT-YNEHKIRRSA-N
MW326.40 g/mol
LogP0.12
Rot. Bonds7

About (3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid

(3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 46241290) has the molecular formula C15H26N4O4 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID46241290
Molecular FormulaC15H26N4O4
Molecular Weight326.40 g/mol
Exact Mass326.20
IUPAC Name(3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C15H26N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h6,10-13H,4-5,7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t11-,12+,13+/m0/s1
InChIKeyHGYRNBWLYZJBDT-YNEHKIRRSA-N
XLogP0.12
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.12
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 46241290) is (3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O.
What is the InChIKey of (3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is HGYRNBWLYZJBDT-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H26N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h6,10-13H,4-5,7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t11-,12+,13+/m0/s1.
What are the key properties of (3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 46241290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).