(3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid

C9H13NO3 — CID 130699855

IUPAC(3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid
SMILESCc1cc([C@@H](N)CC(=O)O)oc1C
InChIInChI=1S/C9H13NO3/c1-5-3-8(13-6(5)2)7(10)4-9(11)12/h3,7H,4,10H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyADBDACGMROCLJH-ZETCQYMHSA-N
MW183.21 g/mol
LogP1.37
Rot. Bonds3

About (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid

(3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid (PubChem CID 130699855) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid
PubChem CID130699855
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid
SMILESCc1cc([C@@H](N)CC(=O)O)oc1C
InChIInChI=1S/C9H13NO3/c1-5-3-8(13-6(5)2)7(10)4-9(11)12/h3,7H,4,10H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyADBDACGMROCLJH-ZETCQYMHSA-N
XLogP1.37
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-(2,5-dimethylfuran-3-yl)propanoic acid
CID 55293673
(1R)-1-(4,5-dimethylfuran-2-yl)propan-1-amine
CID 55275935
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
3-amino-3-(5-bromofuran-2-yl)propanoic acid
CID 24706376
3-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130043623
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid
CID 117324132
(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride
CID 162344228
(3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid
CID 130676194
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117396460

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid (CID 130699855) is (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid is Cc1cc([C@@H](N)CC(=O)O)oc1C.
What is the InChIKey of (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid?
The InChIKey is ADBDACGMROCLJH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5-3-8(13-6(5)2)7(10)4-9(11)12/h3,7H,4,10H2,1-2H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid?
(3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid has a molecular weight of 183.21 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid is sourced from PubChem (CID 130699855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).