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

C18H26N2O4S — CID 129468894

IUPAC2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@H]1CCCN(C(=O)CCCc2cccs2)CC1
InChIInChI=1S/C18H26N2O4S/c1-14(21)20(13-18(23)24)15-5-3-10-19(11-9-15)17(22)8-2-6-16-7-4-12-25-16/h4,7,12,15H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyWWHBCZFAGJPEFC-HNNXBMFYSA-N
MW366.48 g/mol
LogP2.38
Rot. Bonds7

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

2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid (PubChem CID 129468894) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid
PubChem CID129468894
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@H]1CCCN(C(=O)CCCc2cccs2)CC1
InChIInChI=1S/C18H26N2O4S/c1-14(21)20(13-18(23)24)15-5-3-10-19(11-9-15)17(22)8-2-6-16-7-4-12-25-16/h4,7,12,15H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyWWHBCZFAGJPEFC-HNNXBMFYSA-N
XLogP2.38
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid with MolForge

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Related Compounds

2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129330177
1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95726421
1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 79541205
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 113268887
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110420377
1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 42216952
1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 102961373
2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid
CID 129468557
ethyl (3R)-1-(4-thiophen-2-ylbutanoyl)piperidine-3-carboxylate
CID 51681583
1-(4-amino-3-ethylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 81457987
1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid (CID 129468894) is 2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)[C@H]1CCCN(C(=O)CCCc2cccs2)CC1.
What is the InChIKey of 2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid?
The InChIKey is WWHBCZFAGJPEFC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-14(21)20(13-18(23)24)15-5-3-10-19(11-9-15)17(22)8-2-6-16-7-4-12-25-16/h4,7,12,15H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid has a molecular weight of 366.48 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129468894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).