1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate

C20H28N2O6 — CID 57220149

IUPAC1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate
SMILESCC12CCC(C1)C(C)(C)C2OC(=O)C[C@H](N)C(=O)OC(=O)CNc1ccco1
InChIInChI=1S/C20H28N2O6/c1-19(2)12-6-7-20(3,10-12)18(19)28-15(23)9-13(21)17(25)27-16(24)11-22-14-5-4-8-26-14/h4-5,8,12-13,18,22H,6-7,9-11,21H2,1-3H3/t12?,13-,18?,20?/m0/s1
InChIKeyUDBUPECORDTBSX-FUTSTIGOSA-N
MW392.45 g/mol
LogP2.24
Rot. Bonds7

About 1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate

1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate (PubChem CID 57220149) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate.

Molecular Properties

Compound Name1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate
PubChem CID57220149
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate
SMILESCC12CCC(C1)C(C)(C)C2OC(=O)C[C@H](N)C(=O)OC(=O)CNc1ccco1
InChIInChI=1S/C20H28N2O6/c1-19(2)12-6-7-20(3,10-12)18(19)28-15(23)9-13(21)17(25)27-16(24)11-22-14-5-4-8-26-14/h4-5,8,12-13,18,22H,6-7,9-11,21H2,1-3H3/t12?,13-,18?,20?/m0/s1
InChIKeyUDBUPECORDTBSX-FUTSTIGOSA-N
XLogP2.24
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate 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 1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate?
The IUPAC name of 1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate (CID 57220149) is 1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate.
What is the SMILES notation for 1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate?
The canonical SMILES for 1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate is CC12CCC(C1)C(C)(C)C2OC(=O)C[C@H](N)C(=O)OC(=O)CNc1ccco1.
What is the InChIKey of 1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate?
The InChIKey is UDBUPECORDTBSX-FUTSTIGOSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-19(2)12-6-7-20(3,10-12)18(19)28-15(23)9-13(21)17(25)27-16(24)11-22-14-5-4-8-26-14/h4-5,8,12-13,18,22H,6-7,9-11,21H2,1-3H3/t12?,13-,18?,20?/m0/s1.
What are the key properties of 1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate?
1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate has a molecular weight of 392.45 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate is sourced from PubChem (CID 57220149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).