2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid

C17H28N2O4 — CID 129468615

IUPAC2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@H]1CCCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C17H28N2O4/c1-13(20)19(12-17(22)23)15-7-4-9-18(10-8-15)16(21)11-14-5-2-3-6-14/h14-15H,2-12H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyNWRWODFUTXSMLJ-HNNXBMFYSA-N
MW324.42 g/mol
LogP1.88
Rot. Bonds5

About 2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid

2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid (PubChem CID 129468615) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid
PubChem CID129468615
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@H]1CCCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C17H28N2O4/c1-13(20)19(12-17(22)23)15-7-4-9-18(10-8-15)16(21)11-14-5-2-3-6-14/h14-15H,2-12H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyNWRWODFUTXSMLJ-HNNXBMFYSA-N
XLogP1.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid (CID 129468615) is 2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)[C@H]1CCCN(C(=O)CC2CCCC2)CC1.
What is the InChIKey of 2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid?
The InChIKey is NWRWODFUTXSMLJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-13(20)19(12-17(22)23)15-7-4-9-18(10-8-15)16(21)11-14-5-2-3-6-14/h14-15H,2-12H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of 2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid has a molecular weight of 324.42 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129468615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).