2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid

C20H28N2O6 — CID 54416281

IUPAC2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid
SMILESCC12CCC(C1)C(C)(C)C2OC(=O)C[C@H](N)C(=O)N(CC(=O)O)c1ccco1
InChIInChI=1S/C20H28N2O6/c1-19(2)12-6-7-20(3,10-12)18(19)28-16(25)9-13(21)17(26)22(11-15(23)24)14-5-4-8-27-14/h4-5,8,12-13,18H,6-7,9-11,21H2,1-3H3,(H,23,24)/t12?,13-,18?,20?/m0/s1
InChIKeyVXQWSOHQPPTTSD-FUTSTIGOSA-N
MW392.45 g/mol
LogP2.17
Rot. Bonds7

About 2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid

2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid (PubChem CID 54416281) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid
PubChem CID54416281
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid
SMILESCC12CCC(C1)C(C)(C)C2OC(=O)C[C@H](N)C(=O)N(CC(=O)O)c1ccco1
InChIInChI=1S/C20H28N2O6/c1-19(2)12-6-7-20(3,10-12)18(19)28-16(25)9-13(21)17(26)22(11-15(23)24)14-5-4-8-27-14/h4-5,8,12-13,18H,6-7,9-11,21H2,1-3H3,(H,23,24)/t12?,13-,18?,20?/m0/s1
InChIKeyVXQWSOHQPPTTSD-FUTSTIGOSA-N
XLogP2.17
TPSA123.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid
CID 18609754
(3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid
CID 18609756
(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid
CID 18609757
(1,3,3-Trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(furan-2-ylamino)acetate
CID 20186830
1-O-[2-(furan-2-ylamino)acetyl] 4-O-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminobutanedioate
CID 57220149

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid (CID 54416281) is 2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid is CC12CCC(C1)C(C)(C)C2OC(=O)C[C@H](N)C(=O)N(CC(=O)O)c1ccco1.
What is the InChIKey of 2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid?
The InChIKey is VXQWSOHQPPTTSD-FUTSTIGOSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-19(2)12-6-7-20(3,10-12)18(19)28-16(25)9-13(21)17(26)22(11-15(23)24)14-5-4-8-27-14/h4-5,8,12-13,18H,6-7,9-11,21H2,1-3H3,(H,23,24)/t12?,13-,18?,20?/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid?
2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid has a molecular weight of 392.45 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-4-oxo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butanoyl]-(furan-2-yl)amino]acetic acid is sourced from PubChem (CID 54416281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).