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

C17H28N2O4 — CID 120606306

IUPAC2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)C1CCCN(C(=O)C2(C(C)C)CC2)CC1
InChIInChI=1S/C17H28N2O4/c1-12(2)17(7-8-17)16(23)18-9-4-5-14(6-10-18)19(13(3)20)11-15(21)22/h12,14H,4-11H2,1-3H3,(H,21,22)
InChIKeyUYLFAKKDHFHTGJ-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.74
Rot. Bonds5

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

2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid (PubChem CID 120606306) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid
PubChem CID120606306
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)C1CCCN(C(=O)C2(C(C)C)CC2)CC1
InChIInChI=1S/C17H28N2O4/c1-12(2)17(7-8-17)16(23)18-9-4-5-14(6-10-18)19(13(3)20)11-15(21)22/h12,14H,4-11H2,1-3H3,(H,21,22)
InChIKeyUYLFAKKDHFHTGJ-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[acetyl-[1-(1-methylsulfonylcyclopentanecarbonyl)azepan-4-yl]amino]acetic acid
CID 120606418
2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid
CID 129468615
2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid
CID 120606285
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-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 120606291
2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129468483
2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129330177
2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 129333193
2-[acetyl-[(4S)-1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]azepan-4-yl]amino]acetic acid
CID 129332794
2-[[(3S)-1-acetylpiperidin-3-yl]-propan-2-ylamino]acetic acid
CID 66565402
2-[cyclopropyl(piperidine-1-carbonyl)amino]acetic acid
CID 61183378

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid (CID 120606306) is 2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)C1CCCN(C(=O)C2(C(C)C)CC2)CC1.
What is the InChIKey of 2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid?
The InChIKey is UYLFAKKDHFHTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-12(2)17(7-8-17)16(23)18-9-4-5-14(6-10-18)19(13(3)20)11-15(21)22/h12,14H,4-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid has a molecular weight of 324.42 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 120606306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).