(2R)-2-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid

C18H18N2O3S2 — CID 122192721

IUPAC(2R)-2-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid
SMILESO=C(CCN1c2ccccc2Sc2ccccc21)N[C@@H](CS)C(=O)O
InChIInChI=1S/C18H18N2O3S2/c21-17(19-12(11-24)18(22)23)9-10-20-13-5-1-3-7-15(13)25-16-8-4-2-6-14(16)20/h1-8,12,24H,9-11H2,(H,19,21)(H,22,23)/t12-/m0/s1
InChIKeyANDUCBBZAFOUAO-LBPRGKRZSA-N
MW374.49 g/mol
LogP3.18
Rot. Bonds6

About (2R)-2-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid

(2R)-2-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid (PubChem CID 122192721) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is (2R)-2-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid
PubChem CID122192721
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name(2R)-2-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid
SMILESO=C(CCN1c2ccccc2Sc2ccccc21)N[C@@H](CS)C(=O)O
InChIInChI=1S/C18H18N2O3S2/c21-17(19-12(11-24)18(22)23)9-10-20-13-5-1-3-7-15(13)25-16-8-4-2-6-14(16)20/h1-8,12,24H,9-11H2,(H,19,21)(H,22,23)/t12-/m0/s1
InChIKeyANDUCBBZAFOUAO-LBPRGKRZSA-N
XLogP3.18
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', '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-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid (CID 122192721) is (2R)-2-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid is O=C(CCN1c2ccccc2Sc2ccccc21)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid?
The InChIKey is ANDUCBBZAFOUAO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c21-17(19-12(11-24)18(22)23)9-10-20-13-5-1-3-7-15(13)25-16-8-4-2-6-14(16)20/h1-8,12,24H,9-11H2,(H,19,21)(H,22,23)/t12-/m0/s1.
What are the key properties of (2R)-2-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid?
(2R)-2-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid has a molecular weight of 374.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 122192721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).