acetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid

C18H28N4O6 — CID 171707324

IUPACacetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid
SMILESCC(=O)O.CCc1nc(C)c(CC(=O)N2C[C@H](N)CC[C@H](C(=O)O)C2)c(=O)[nH]1
InChIInChI=1S/C16H24N4O4.C2H4O2/c1-3-13-18-9(2)12(15(22)19-13)6-14(21)20-7-10(16(23)24)4-5-11(17)8-20;1-2(3)4/h10-11H,3-8,17H2,1-2H3,(H,23,24)(H,18,19,22);1H3,(H,3,4)/t10-,11+;/m0./s1
InChIKeyJPDWXZVUCXPSPB-VZXYPILPSA-N
MW396.44 g/mol
LogP-0.08
Rot. Bonds4

About acetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid

acetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid (PubChem CID 171707324) has the molecular formula C18H28N4O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is acetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid
PubChem CID171707324
Molecular FormulaC18H28N4O6
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Nameacetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid
SMILESCC(=O)O.CCc1nc(C)c(CC(=O)N2C[C@H](N)CC[C@H](C(=O)O)C2)c(=O)[nH]1
InChIInChI=1S/C16H24N4O4.C2H4O2/c1-3-13-18-9(2)12(15(22)19-13)6-14(21)20-7-10(16(23)24)4-5-11(17)8-20;1-2(3)4/h10-11H,3-8,17H2,1-2H3,(H,23,24)(H,18,19,22);1H3,(H,3,4)/t10-,11+;/m0./s1
InChIKeyJPDWXZVUCXPSPB-VZXYPILPSA-N
XLogP-0.08
TPSA166.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze acetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid?
The IUPAC name of acetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid (CID 171707324) is acetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid.
What is the SMILES notation for acetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid?
The canonical SMILES for acetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid is CC(=O)O.CCc1nc(C)c(CC(=O)N2C[C@H](N)CC[C@H](C(=O)O)C2)c(=O)[nH]1.
What is the InChIKey of acetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid?
The InChIKey is JPDWXZVUCXPSPB-VZXYPILPSA-N. The full InChI is InChI=1S/C16H24N4O4.C2H4O2/c1-3-13-18-9(2)12(15(22)19-13)6-14(21)20-7-10(16(23)24)4-5-11(17)8-20;1-2(3)4/h10-11H,3-8,17H2,1-2H3,(H,23,24)(H,18,19,22);1H3,(H,3,4)/t10-,11+;/m0./s1.
What are the key properties of acetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid?
acetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of -0.08, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid is sourced from PubChem (CID 171707324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).