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

C13H23N3O4 — CID 61201511

IUPAC1-(2-acetamidoethylcarbamoylamino)cycloheptane-1-carboxylic acid
SMILESCC(=O)NCCNC(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H23N3O4/c1-10(17)14-8-9-15-12(20)16-13(11(18)19)6-4-2-3-5-7-13/h2-9H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyYARPHVWCETXRJW-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.60
Rot. Bonds5

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

1-(2-acetamidoethylcarbamoylamino)cycloheptane-1-carboxylic acid (PubChem CID 61201511) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-(2-acetamidoethylcarbamoylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-acetamidoethylcarbamoylamino)cycloheptane-1-carboxylic acid
PubChem CID61201511
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name1-(2-acetamidoethylcarbamoylamino)cycloheptane-1-carboxylic acid
SMILESCC(=O)NCCNC(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H23N3O4/c1-10(17)14-8-9-15-12(20)16-13(11(18)19)6-4-2-3-5-7-13/h2-9H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyYARPHVWCETXRJW-UHFFFAOYSA-N
XLogP0.60
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.60
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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Related Compounds

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 25159540
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 25160334
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 59187346
(2s)-6-Azanyl-2-[[(2r)-3-Cyclohexyl-1-(3-Methylbutylamino)-1-Oxidanylidene-Propan-2-Yl]carbamoylamino]hexanoic Acid
CID 91799224
1-{[(Propan-2-yl)carbamoyl]amino}cyclohexane-1-carboxylic acid
CID 16789773
1-(2,2,2-Trifluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 16794916
1-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid
CID 61206060
1-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cycloheptane-1-carboxylic acid
CID 61606967
1-(3,3,3-Trifluoropropylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 63227688
1-[[Methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cycloheptane-1-carboxylic acid
CID 65537374
1-[[2-(2,2,2-Trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid
CID 79261183
1-(4,4,4-Trifluorobutan-2-ylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 105945221

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamidoethylcarbamoylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2-acetamidoethylcarbamoylamino)cycloheptane-1-carboxylic acid (CID 61201511) is 1-(2-acetamidoethylcarbamoylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2-acetamidoethylcarbamoylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2-acetamidoethylcarbamoylamino)cycloheptane-1-carboxylic acid is CC(=O)NCCNC(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(2-acetamidoethylcarbamoylamino)cycloheptane-1-carboxylic acid?
The InChIKey is YARPHVWCETXRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-10(17)14-8-9-15-12(20)16-13(11(18)19)6-4-2-3-5-7-13/h2-9H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 1-(2-acetamidoethylcarbamoylamino)cycloheptane-1-carboxylic acid?
1-(2-acetamidoethylcarbamoylamino)cycloheptane-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamidoethylcarbamoylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61201511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).