(3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid

C9H11NO4 — CID 104866286

IUPAC(3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid
SMILESCc1ccoc1[C@H](CC(=O)O)NC=O
InChIInChI=1S/C9H11NO4/c1-6-2-3-14-9(6)7(10-5-11)4-8(12)13/h2-3,5,7H,4H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyNTKLQDIKTKDRIW-ZETCQYMHSA-N
MW197.19 g/mol
LogP0.85
Rot. Bonds5

About (3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid

(3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid (PubChem CID 104866286) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid
PubChem CID104866286
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid
SMILESCc1ccoc1[C@H](CC(=O)O)NC=O
InChIInChI=1S/C9H11NO4/c1-6-2-3-14-9(6)7(10-5-11)4-8(12)13/h2-3,5,7H,4H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyNTKLQDIKTKDRIW-ZETCQYMHSA-N
XLogP0.85
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid?
The IUPAC name of (3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid (CID 104866286) is (3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid.
What is the SMILES notation for (3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid?
The canonical SMILES for (3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid is Cc1ccoc1[C@H](CC(=O)O)NC=O.
What is the InChIKey of (3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid?
The InChIKey is NTKLQDIKTKDRIW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NO4/c1-6-2-3-14-9(6)7(10-5-11)4-8(12)13/h2-3,5,7H,4H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid?
(3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid is sourced from PubChem (CID 104866286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).