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

C17H28N2O6S — CID 120606418

IUPAC2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)C1CCCN(C(=O)C2(S(C)(=O)=O)CCCC2)CC1
InChIInChI=1S/C17H28N2O6S/c1-13(20)19(12-15(21)22)14-6-5-10-18(11-7-14)16(23)17(26(2,24)25)8-3-4-9-17/h14H,3-12H2,1-2H3,(H,21,22)
InChIKeyRRCXWRNPUWRFQF-UHFFFAOYSA-N
MW388.49 g/mol
LogP0.66
Rot. Bonds5

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

2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid (PubChem CID 120606418) has the molecular formula C17H28N2O6S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid
PubChem CID120606418
Molecular FormulaC17H28N2O6S
Molecular Weight388.49 g/mol
Exact Mass388.17
IUPAC Name2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)C1CCCN(C(=O)C2(S(C)(=O)=O)CCCC2)CC1
InChIInChI=1S/C17H28N2O6S/c1-13(20)19(12-15(21)22)14-6-5-10-18(11-7-14)16(23)17(26(2,24)25)8-3-4-9-17/h14H,3-12H2,1-2H3,(H,21,22)
InChIKeyRRCXWRNPUWRFQF-UHFFFAOYSA-N
XLogP0.66
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid
CID 120606306
2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid
CID 129468615
2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid
CID 128995305
2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid
CID 129468557
2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid
CID 120606285
2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 120606291
2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid
CID 128968581
2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid
CID 120606347
2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129330177
2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid
CID 129332794
2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 129333193
2-[[(3S)-1-acetylpiperidin-3-yl]-propan-2-ylamino]acetic acid
CID 66565402

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid (CID 120606418) is 2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)C1CCCN(C(=O)C2(S(C)(=O)=O)CCCC2)CC1.
What is the InChIKey of 2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid?
The InChIKey is RRCXWRNPUWRFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O6S/c1-13(20)19(12-15(21)22)14-6-5-10-18(11-7-14)16(23)17(26(2,24)25)8-3-4-9-17/h14H,3-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid has a molecular weight of 388.49 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 120606418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).