(3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid

C9H13NO3 — CID 55292739

IUPAC(3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(C(=O)O)[C@H](N)c1ccco1
InChIInChI=1S/C9H13NO3/c1-9(2,8(11)12)7(10)6-4-3-5-13-6/h3-5,7H,10H2,1-2H3,(H,11,12)/t7-/m1/s1
InChIKeyQSBCASGHGWOJEY-SSDOTTSWSA-N
MW183.21 g/mol
LogP1.39
Rot. Bonds3

About (3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid

(3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 55292739) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid
PubChem CID55292739
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(C(=O)O)[C@H](N)c1ccco1
InChIInChI=1S/C9H13NO3/c1-9(2,8(11)12)7(10)6-4-3-5-13-6/h3-5,7H,10H2,1-2H3,(H,11,12)/t7-/m1/s1
InChIKeyQSBCASGHGWOJEY-SSDOTTSWSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(furan-2-yl)-2,2-dimethylpropan-1-ol
CID 130059387
1-(furan-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 79053383
2-(furan-2-yl)-3,3-dimethylbutanoic acid
CID 83817123
2-[1-(furan-2-yl)ethylamino]-2-methylpropanoic acid
CID 82238331
(1R)-2,2,2-trifluoro-1-(furan-2-yl)ethanamine;hydrochloride
CID 131879129
tert-butyl 3,3-dichloro-2-(furan-2-yl)propanoate
CID 70473131
tert-butyl (2R,3R)-2-amino-3-(furan-2-yl)-3-hydroxypropanoate
CID 12071973
(3S)-3-amino-2,2-difluoro-3-(furan-2-yl)propan-1-ol
CID 130700545
2-(4-fluorophenyl)-1-(furan-2-yl)-2-methylpropan-1-amine
CID 64770505
2-(furan-2-yl)propanedioic acid
CID 19790856
(3R)-3-amino-3-(furan-2-yl)propanoic acid;hydrochloride
CID 155903198
3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 104644855

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of (3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid (CID 55292739) is (3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for (3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid is CC(C)(C(=O)O)[C@H](N)c1ccco1.
What is the InChIKey of (3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is QSBCASGHGWOJEY-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H13NO3/c1-9(2,8(11)12)7(10)6-4-3-5-13-6/h3-5,7H,10H2,1-2H3,(H,11,12)/t7-/m1/s1.
What are the key properties of (3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid?
(3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 183.21 g/mol, XLogP of 1.39, 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-(furan-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 55292739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).