(2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one

C11H16N2O3S — CID 54199514

IUPAC(2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one
SMILESNCCc1cc(O)c(O)c(C(=O)[C@@H](N)CS)c1
InChIInChI=1S/C11H16N2O3S/c12-2-1-6-3-7(10(15)8(13)5-17)11(16)9(14)4-6/h3-4,8,14,16-17H,1-2,5,12-13H2/t8-/m0/s1
InChIKeyPOFOFQUVBHULOW-QMMMGPOBSA-N
MW256.33 g/mol
LogP0.04
Rot. Bonds5

About (2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one

(2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one (PubChem CID 54199514) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is (2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one
PubChem CID54199514
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name(2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one
SMILESNCCc1cc(O)c(O)c(C(=O)[C@@H](N)CS)c1
InChIInChI=1S/C11H16N2O3S/c12-2-1-6-3-7(10(15)8(13)5-17)11(16)9(14)4-6/h3-4,8,14,16-17H,1-2,5,12-13H2/t8-/m0/s1
InChIKeyPOFOFQUVBHULOW-QMMMGPOBSA-N
XLogP0.04
TPSA109.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one?
The IUPAC name of (2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one (CID 54199514) is (2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one?
The canonical SMILES for (2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one is NCCc1cc(O)c(O)c(C(=O)[C@@H](N)CS)c1.
What is the InChIKey of (2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one?
The InChIKey is POFOFQUVBHULOW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N2O3S/c12-2-1-6-3-7(10(15)8(13)5-17)11(16)9(14)4-6/h3-4,8,14,16-17H,1-2,5,12-13H2/t8-/m0/s1.
What are the key properties of (2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one?
(2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one has a molecular weight of 256.33 g/mol, XLogP of 0.04, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 54199514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).