2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid

C16H21NO6 — CID 18628313

IUPAC2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid
SMILESCCCCOC(=O)C(N)(C(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-2-3-9-23-15(22)16(17,14(20)21)12(13(18)19)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyQIZKVEIJCIOAAT-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.06
Rot. Bonds9

About 2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid

2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid (PubChem CID 18628313) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid.

Molecular Properties

Compound Name2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid
PubChem CID18628313
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid
SMILESCCCCOC(=O)C(N)(C(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-2-3-9-23-15(22)16(17,14(20)21)12(13(18)19)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyQIZKVEIJCIOAAT-UHFFFAOYSA-N
XLogP1.06
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid?
The IUPAC name of 2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid (CID 18628313) is 2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid.
What is the SMILES notation for 2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid?
The canonical SMILES for 2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid is CCCCOC(=O)C(N)(C(=O)O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid?
The InChIKey is QIZKVEIJCIOAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-2-3-9-23-15(22)16(17,14(20)21)12(13(18)19)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10,17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid?
2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid has a molecular weight of 323.35 g/mol, XLogP of 1.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid is sourced from PubChem (CID 18628313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).