2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid

C14H24N2O4S — CID 129468557

IUPAC2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid
SMILESCSCCC(=O)N1CCC[C@@H](N(CC(=O)O)C(C)=O)CC1
InChIInChI=1S/C14H24N2O4S/c1-11(17)16(10-14(19)20)12-4-3-7-15(8-5-12)13(18)6-9-21-2/h12H,3-10H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyMGIMENBIVTVNQI-GFCCVEGCSA-N
MW316.42 g/mol
LogP1.05
Rot. Bonds6

About 2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid

2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid (PubChem CID 129468557) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid
PubChem CID129468557
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid
SMILESCSCCC(=O)N1CCC[C@@H](N(CC(=O)O)C(C)=O)CC1
InChIInChI=1S/C14H24N2O4S/c1-11(17)16(10-14(19)20)12-4-3-7-15(8-5-12)13(18)6-9-21-2/h12H,3-10H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyMGIMENBIVTVNQI-GFCCVEGCSA-N
XLogP1.05
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129330177
2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 120606291
2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129468894
2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid
CID 129332794
1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 43183413
N-[2-(azepan-1-yl)-2-oxoethyl]-N-cyclohexylacetamide
CID 113159492
N-cycloheptyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 113166258
2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid
CID 120606306
2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid
CID 120606285
2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid
CID 120606418

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid (CID 129468557) is 2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid is CSCCC(=O)N1CCC[C@@H](N(CC(=O)O)C(C)=O)CC1.
What is the InChIKey of 2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid?
The InChIKey is MGIMENBIVTVNQI-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-11(17)16(10-14(19)20)12-4-3-7-15(8-5-12)13(18)6-9-21-2/h12H,3-10H2,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of 2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid has a molecular weight of 316.42 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129468557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).