3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid

C16H26N6O7 — CID 147579685

IUPAC3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid
SMILESCCCC(NC(=O)NC(COC=O)Cn1cc(C(N)CC(=O)O)nn1)C(=O)OC
InChIInChI=1S/C16H26N6O7/c1-3-4-12(15(26)28-2)19-16(27)18-10(8-29-9-23)6-22-7-13(20-21-22)11(17)5-14(24)25/h7,9-12H,3-6,8,17H2,1-2H3,(H,24,25)(H2,18,19,27)
InChIKeyFWDXFHMTVURRTM-UHFFFAOYSA-N
MW414.42 g/mol
LogP-1.06
Rot. Bonds13

About 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid

3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid (PubChem CID 147579685) has the molecular formula C16H26N6O7 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid
PubChem CID147579685
Molecular FormulaC16H26N6O7
Molecular Weight414.42 g/mol
Exact Mass414.19
IUPAC Name3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid
SMILESCCCC(NC(=O)NC(COC=O)Cn1cc(C(N)CC(=O)O)nn1)C(=O)OC
InChIInChI=1S/C16H26N6O7/c1-3-4-12(15(26)28-2)19-16(27)18-10(8-29-9-23)6-22-7-13(20-21-22)11(17)5-14(24)25/h7,9-12H,3-6,8,17H2,1-2H3,(H,24,25)(H2,18,19,27)
InChIKeyFWDXFHMTVURRTM-UHFFFAOYSA-N
XLogP-1.06
TPSA187.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid (CID 147579685) is 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid is CCCC(NC(=O)NC(COC=O)Cn1cc(C(N)CC(=O)O)nn1)C(=O)OC.
What is the InChIKey of 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid?
The InChIKey is FWDXFHMTVURRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O7/c1-3-4-12(15(26)28-2)19-16(27)18-10(8-29-9-23)6-22-7-13(20-21-22)11(17)5-14(24)25/h7,9-12H,3-6,8,17H2,1-2H3,(H,24,25)(H2,18,19,27).
What are the key properties of 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid?
3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid has a molecular weight of 414.42 g/mol, XLogP of -1.06, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 147579685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).