2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid

C15H27N3O5 — CID 91796940

IUPAC2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
SMILESCN1CCCN(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)CC1
InChIInChI=1S/C15H27N3O5/c1-17-4-2-5-18(7-6-17)9-14(19)16-12-10-22-8-3-13(12)23-11-15(20)21/h12-13H,2-11H2,1H3,(H,16,19)(H,20,21)/t12-,13+/m1/s1
InChIKeyCIOMYSMHYJKBPQ-OLZOCXBDSA-N
MW329.40 g/mol
LogP-1.00
Rot. Bonds6

About 2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid

2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid (PubChem CID 91796940) has the molecular formula C15H27N3O5 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
PubChem CID91796940
Molecular FormulaC15H27N3O5
Molecular Weight329.40 g/mol
Exact Mass329.20
IUPAC Name2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
SMILESCN1CCCN(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)CC1
InChIInChI=1S/C15H27N3O5/c1-17-4-2-5-18(7-6-17)9-14(19)16-12-10-22-8-3-13(12)23-11-15(20)21/h12-13H,2-11H2,1H3,(H,16,19)(H,20,21)/t12-,13+/m1/s1
InChIKeyCIOMYSMHYJKBPQ-OLZOCXBDSA-N
XLogP-1.00
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid with MolForge

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Related Compounds

N-[(2S)-2-ethoxycyclohexyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 67073989
2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
CID 91790840
2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid
CID 91788680
2-[(3R,4S)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
CID 91768835
N-[(1R,2S)-2-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 1439119
2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid
CID 91794268
2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
CID 133268723
2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid
CID 91788296
N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-2-piperidin-1-ylacetamide
CID 91786681
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 21383086
2-[(3R,4S)-3-[[2-(3,4-dichlorophenoxy)acetyl]amino]oxan-4-yl]oxyacetic acid
CID 91771663
N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 89043934

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid (CID 91796940) is 2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid is CN1CCCN(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)CC1.
What is the InChIKey of 2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
The InChIKey is CIOMYSMHYJKBPQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H27N3O5/c1-17-4-2-5-18(7-6-17)9-14(19)16-12-10-22-8-3-13(12)23-11-15(20)21/h12-13H,2-11H2,1H3,(H,16,19)(H,20,21)/t12-,13+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid?
2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid has a molecular weight of 329.40 g/mol, XLogP of -1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 91796940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).