2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid

C12H21N3O4 — CID 82762512

IUPAC2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
SMILESCC(=O)NCCNC(=O)NC1CCCC1(C)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-8(16)13-6-7-14-11(19)15-9-4-3-5-12(9,2)10(17)18/h9H,3-7H2,1-2H3,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyKRGVSLBQFHXLAT-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.07
Rot. Bonds5

About 2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid

2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid (PubChem CID 82762512) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
PubChem CID82762512
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
SMILESCC(=O)NCCNC(=O)NC1CCCC1(C)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-8(16)13-6-7-14-11(19)15-9-4-3-5-12(9,2)10(17)18/h9H,3-7H2,1-2H3,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyKRGVSLBQFHXLAT-UHFFFAOYSA-N
XLogP0.07
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid (CID 82762512) is 2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid is CC(=O)NCCNC(=O)NC1CCCC1(C)C(=O)O.
What is the InChIKey of 2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is KRGVSLBQFHXLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-8(16)13-6-7-14-11(19)15-9-4-3-5-12(9,2)10(17)18/h9H,3-7H2,1-2H3,(H,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid?
2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 82762512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).