(2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid

C8H9NO4 — CID 15108500

IUPAC(2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C8H9NO4/c9-5(8(11)12)4-6(10)7-2-1-3-13-7/h1-3,5H,4,9H2,(H,11,12)/t5-/m0/s1
InChIKeyKJZYUHUJOOMESO-YFKPBYRVSA-N
MW183.16 g/mol
LogP0.26
Rot. Bonds4

About (2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid

(2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid (PubChem CID 15108500) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is (2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid
PubChem CID15108500
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name(2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C8H9NO4/c9-5(8(11)12)4-6(10)7-2-1-3-13-7/h1-3,5H,4,9H2,(H,11,12)/t5-/m0/s1
InChIKeyKJZYUHUJOOMESO-YFKPBYRVSA-N
XLogP0.26
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid (CID 15108500) is (2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid is N[C@@H](CC(=O)c1ccco1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid?
The InChIKey is KJZYUHUJOOMESO-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9NO4/c9-5(8(11)12)4-6(10)7-2-1-3-13-7/h1-3,5H,4,9H2,(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid?
(2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid has a molecular weight of 183.16 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(furan-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 15108500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).