(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid

C12H14N2O6S — CID 155487411

IUPAC(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid
SMILESCC(SC[C@H](N)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C12H14N2O6S/c1-6(21-4-8(13)12(15)16)7-2-10-11(20-5-19-10)3-9(7)14(17)18/h2-3,6,8H,4-5,13H2,1H3,(H,15,16)/t6?,8-/m0/s1
InChIKeyPEXWLXHWCRAGLS-XDKWHASVSA-N
MW314.32 g/mol
LogP1.53
Rot. Bonds6

About (2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid

(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid (PubChem CID 155487411) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is (2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid
PubChem CID155487411
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid
SMILESCC(SC[C@H](N)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C12H14N2O6S/c1-6(21-4-8(13)12(15)16)7-2-10-11(20-5-19-10)3-9(7)14(17)18/h2-3,6,8H,4-5,13H2,1H3,(H,15,16)/t6?,8-/m0/s1
InChIKeyPEXWLXHWCRAGLS-XDKWHASVSA-N
XLogP1.53
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid
CID 66826975
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171263598
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171242480
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
(2S)-2-amino-6-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 164886365
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
CID 171228045
5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole
CID 165153088
(1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171208481
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid (CID 155487411) is (2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid is CC(SC[C@H](N)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid?
The InChIKey is PEXWLXHWCRAGLS-XDKWHASVSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-6(21-4-8(13)12(15)16)7-2-10-11(20-5-19-10)3-9(7)14(17)18/h2-3,6,8H,4-5,13H2,1H3,(H,15,16)/t6?,8-/m0/s1.
What are the key properties of (2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid?
(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid has a molecular weight of 314.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 155487411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).