(2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate

C8H11NO3 — CID 42329415

IUPAC(2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate
SMILES[NH3+]C[C@H](Cc1ccco1)C(=O)[O-]
InChIInChI=1S/C8H11NO3/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-3,6H,4-5,9H2,(H,10,11)/t6-/m0/s1
InChIKeyWXDMYLMRBBQWNA-LURJTMIESA-N
MW169.18 g/mol
LogP-1.57
Rot. Bonds4

About (2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate

(2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate (PubChem CID 42329415) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate
PubChem CID42329415
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate
SMILES[NH3+]C[C@H](Cc1ccco1)C(=O)[O-]
InChIInChI=1S/C8H11NO3/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-3,6H,4-5,9H2,(H,10,11)/t6-/m0/s1
InChIKeyWXDMYLMRBBQWNA-LURJTMIESA-N
XLogP-1.57
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(furan-2-ylmethyl)butanoic acid
CID 38989143
3-(furan-2-ylmethyl)pentane-2,4-dione
CID 101387929
methyl 2-(aminomethyl)-3-(furan-2-yl)propanoate
CID 43148182
2-(furan-2-yl)ethane-1,1-diol
CID 156698008
ethyl 2-(aminomethyl)-3-(furan-2-yl)propanoate
CID 43148329
2-[(dimethylamino)methyl-oxidophosphoryl]-3-(furan-2-yl)propanoate
CID 3362643
2-(furan-2-ylmethyl)-3-thiophen-2-ylpropanoic acid
CID 15571614
1-(furan-2-yl)propan-2-yl carbamate
CID 67843163
2,3-bis(furan-2-yl)propanoic acid
CID 151762874
2-(2-methylpropyl)furan;propanoic acid
CID 158583493
(3S)-3-amino-4-(furan-2-yl)butanoic acid
CID 2761693
3-(furan-2-yl)-2-[oxido(piperidin-1-ylmethyl)phosphoryl]propanoate
CID 3782681

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate?
The IUPAC name of (2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate (CID 42329415) is (2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate.
What is the SMILES notation for (2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate?
The canonical SMILES for (2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate is [NH3+]C[C@H](Cc1ccco1)C(=O)[O-].
What is the InChIKey of (2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate?
The InChIKey is WXDMYLMRBBQWNA-LURJTMIESA-N. The full InChI is InChI=1S/C8H11NO3/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-3,6H,4-5,9H2,(H,10,11)/t6-/m0/s1.
What are the key properties of (2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate?
(2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate has a molecular weight of 169.18 g/mol, XLogP of -1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azaniumylmethyl)-3-(furan-2-yl)propanoate is sourced from PubChem (CID 42329415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).