3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

C15H28N4O3 — CID 500457

IUPAC3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N
InChIInChI=1S/C15H28N4O3/c1-4-9(5-2)13(18-8(3)20)11-6-10(14(21)22)7-12(11)19-15(16)17/h9-13H,4-7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)
InChIKeyFOCBRFMNUQOMCY-UHFFFAOYSA-N
MW312.41 g/mol
LogP0.68
Rot. Bonds7

About 3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (PubChem CID 500457) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
PubChem CID500457
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Name3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
SMILESCCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N
InChIInChI=1S/C15H28N4O3/c1-4-9(5-2)13(18-8(3)20)11-6-10(14(21)22)7-12(11)19-15(16)17/h9-13H,4-7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)
InChIKeyFOCBRFMNUQOMCY-UHFFFAOYSA-N
XLogP0.68
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid (CID 500457) is 3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is CCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N.
What is the InChIKey of 3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
The InChIKey is FOCBRFMNUQOMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3/c1-4-9(5-2)13(18-8(3)20)11-6-10(14(21)22)7-12(11)19-15(16)17/h9-13H,4-7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19).
What are the key properties of 3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid?
3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid has a molecular weight of 312.41 g/mol, XLogP of 0.68, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 500457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).