2-amino-3-[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid

C18H30N2O5 — CID 19775784

IUPAC2-amino-3-[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid
SMILESCCOC(=O)C1CCCC(NC(=O)C2(CC(N)C(=O)O)CCCC2)C1
InChIInChI=1S/C18H30N2O5/c1-2-25-16(23)12-6-5-7-13(10-12)20-17(24)18(8-3-4-9-18)11-14(19)15(21)22/h12-14H,2-11,19H2,1H3,(H,20,24)(H,21,22)
InChIKeyDEANCTZETWBSTG-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.59
Rot. Bonds7

About 2-amino-3-[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid

2-amino-3-[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid (PubChem CID 19775784) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-amino-3-[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid
PubChem CID19775784
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name2-amino-3-[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid
SMILESCCOC(=O)C1CCCC(NC(=O)C2(CC(N)C(=O)O)CCCC2)C1
InChIInChI=1S/C18H30N2O5/c1-2-25-16(23)12-6-5-7-13(10-12)20-17(24)18(8-3-4-9-18)11-14(19)15(21)22/h12-14H,2-11,19H2,1H3,(H,20,24)(H,21,22)
InChIKeyDEANCTZETWBSTG-UHFFFAOYSA-N
XLogP1.59
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid (CID 19775784) is 2-amino-3-[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid is CCOC(=O)C1CCCC(NC(=O)C2(CC(N)C(=O)O)CCCC2)C1.
What is the InChIKey of 2-amino-3-[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid?
The InChIKey is DEANCTZETWBSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-2-25-16(23)12-6-5-7-13(10-12)20-17(24)18(8-3-4-9-18)11-14(19)15(21)22/h12-14H,2-11,19H2,1H3,(H,20,24)(H,21,22).
What are the key properties of 2-amino-3-[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid?
2-amino-3-[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid has a molecular weight of 354.45 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid is sourced from PubChem (CID 19775784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).