(3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid

C9H13NO3 — CID 12985748

IUPAC(3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid
SMILESNC[C@H](CC(=O)O)Cc1ccco1
InChIInChI=1S/C9H13NO3/c10-6-7(5-9(11)12)4-8-2-1-3-13-8/h1-3,7H,4-6,10H2,(H,11,12)/t7-/m0/s1
InChIKeyJASKMEUWYOXVFB-ZETCQYMHSA-N
MW183.21 g/mol
LogP0.87
Rot. Bonds5

About (3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid

(3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid (PubChem CID 12985748) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid
PubChem CID12985748
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid
SMILESNC[C@H](CC(=O)O)Cc1ccco1
InChIInChI=1S/C9H13NO3/c10-6-7(5-9(11)12)4-8-2-1-3-13-8/h1-3,7H,4-6,10H2,(H,11,12)/t7-/m0/s1
InChIKeyJASKMEUWYOXVFB-ZETCQYMHSA-N
XLogP0.87
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid?
The IUPAC name of (3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid (CID 12985748) is (3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid.
What is the SMILES notation for (3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid?
The canonical SMILES for (3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid is NC[C@H](CC(=O)O)Cc1ccco1.
What is the InChIKey of (3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid?
The InChIKey is JASKMEUWYOXVFB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO3/c10-6-7(5-9(11)12)4-8-2-1-3-13-8/h1-3,7H,4-6,10H2,(H,11,12)/t7-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid?
(3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid is sourced from PubChem (CID 12985748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).