(2S)-3-[(4,5-diethylfuran-2-carbonyl)amino]-2-methylpropanoic acid

C13H19NO4 — CID 164635529

IUPAC(2S)-3-[(4,5-diethylfuran-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCc1cc(C(=O)NC[C@H](C)C(=O)O)oc1CC
InChIInChI=1S/C13H19NO4/c1-4-9-6-11(18-10(9)5-2)12(15)14-7-8(3)13(16)17/h6,8H,4-5,7H2,1-3H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyCXENOLRHRYYDIN-QMMMGPOBSA-N
MW253.30 g/mol
LogP1.85
Rot. Bonds6

About (2S)-3-[(4,5-diethylfuran-2-carbonyl)amino]-2-methylpropanoic acid

(2S)-3-[(4,5-diethylfuran-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 164635529) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S)-3-[(4,5-diethylfuran-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(4,5-diethylfuran-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID164635529
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2S)-3-[(4,5-diethylfuran-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCc1cc(C(=O)NC[C@H](C)C(=O)O)oc1CC
InChIInChI=1S/C13H19NO4/c1-4-9-6-11(18-10(9)5-2)12(15)14-7-8(3)13(16)17/h6,8H,4-5,7H2,1-3H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyCXENOLRHRYYDIN-QMMMGPOBSA-N
XLogP1.85
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4,5-diethylfuran-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[(4,5-diethylfuran-2-carbonyl)amino]-2-methylpropanoic acid (CID 164635529) is (2S)-3-[(4,5-diethylfuran-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[(4,5-diethylfuran-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[(4,5-diethylfuran-2-carbonyl)amino]-2-methylpropanoic acid is CCc1cc(C(=O)NC[C@H](C)C(=O)O)oc1CC.
What is the InChIKey of (2S)-3-[(4,5-diethylfuran-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is CXENOLRHRYYDIN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-9-6-11(18-10(9)5-2)12(15)14-7-8(3)13(16)17/h6,8H,4-5,7H2,1-3H3,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-3-[(4,5-diethylfuran-2-carbonyl)amino]-2-methylpropanoic acid?
(2S)-3-[(4,5-diethylfuran-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4,5-diethylfuran-2-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 164635529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).