[(2S,3R)-2-amino-8-carboxyoctan-3-yl]carbamoyloxy-trifluoroalumanuide

C10H19AlF3N2O4- — CID 42626529

IUPAC[(2S,3R)-2-amino-8-carboxyoctan-3-yl]carbamoyloxy-trifluoroalumanuide
SMILESC[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)O[Al-](F)(F)F
InChIInChI=1S/C10H20N2O4.Al.3FH/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14;;;;/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16);;3*1H/q;+3;;;/p-4/t7-,8+;;;;/m0..../s1
InChIKeyYXYIADHJEQLYPU-JWQBCWJNSA-J
MW315.25 g/mol
LogP1.81
Rot. Bonds9

About [(2S,3R)-2-amino-8-carboxyoctan-3-yl]carbamoyloxy-trifluoroalumanuide

[(2S,3R)-2-amino-8-carboxyoctan-3-yl]carbamoyloxy-trifluoroalumanuide (PubChem CID 42626529) has the molecular formula C10H19AlF3N2O4- and a molecular weight of 315.25 g/mol. Its IUPAC name is [(2S,3R)-2-amino-8-carboxyoctan-3-yl]carbamoyloxy-trifluoroalumanuide.

Molecular Properties

Compound Name[(2S,3R)-2-amino-8-carboxyoctan-3-yl]carbamoyloxy-trifluoroalumanuide
PubChem CID42626529
Molecular FormulaC10H19AlF3N2O4-
Molecular Weight315.25 g/mol
Exact Mass315.11
IUPAC Name[(2S,3R)-2-amino-8-carboxyoctan-3-yl]carbamoyloxy-trifluoroalumanuide
SMILESC[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)O[Al-](F)(F)F
InChIInChI=1S/C10H20N2O4.Al.3FH/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14;;;;/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16);;3*1H/q;+3;;;/p-4/t7-,8+;;;;/m0..../s1
InChIKeyYXYIADHJEQLYPU-JWQBCWJNSA-J
XLogP1.81
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-amino-8-carboxyoctan-3-yl]carbamoyloxy-trifluoroalumanuide?
The IUPAC name of [(2S,3R)-2-amino-8-carboxyoctan-3-yl]carbamoyloxy-trifluoroalumanuide (CID 42626529) is [(2S,3R)-2-amino-8-carboxyoctan-3-yl]carbamoyloxy-trifluoroalumanuide.
What is the SMILES notation for [(2S,3R)-2-amino-8-carboxyoctan-3-yl]carbamoyloxy-trifluoroalumanuide?
The canonical SMILES for [(2S,3R)-2-amino-8-carboxyoctan-3-yl]carbamoyloxy-trifluoroalumanuide is C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)O[Al-](F)(F)F.
What is the InChIKey of [(2S,3R)-2-amino-8-carboxyoctan-3-yl]carbamoyloxy-trifluoroalumanuide?
The InChIKey is YXYIADHJEQLYPU-JWQBCWJNSA-J. The full InChI is InChI=1S/C10H20N2O4.Al.3FH/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14;;;;/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16);;3*1H/q;+3;;;/p-4/t7-,8+;;;;/m0..../s1.
What are the key properties of [(2S,3R)-2-amino-8-carboxyoctan-3-yl]carbamoyloxy-trifluoroalumanuide?
[(2S,3R)-2-amino-8-carboxyoctan-3-yl]carbamoyloxy-trifluoroalumanuide has a molecular weight of 315.25 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-amino-8-carboxyoctan-3-yl]carbamoyloxy-trifluoroalumanuide is sourced from PubChem (CID 42626529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).