2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one

C20H24N2O3S2 — CID 88675596

IUPAC2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one
SMILESNC(CS)C(=O)c1ccccc1COCc1ccccc1C(=O)C(N)CS
InChIInChI=1S/C20H24N2O3S2/c21-17(11-26)19(23)15-7-3-1-5-13(15)9-25-10-14-6-2-4-8-16(14)20(24)18(22)12-27/h1-8,17-18,26-27H,9-12,21-22H2
InChIKeyQRPGRAAMTBLCEK-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.28
Rot. Bonds10

About 2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one

2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one (PubChem CID 88675596) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one
PubChem CID88675596
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one
SMILESNC(CS)C(=O)c1ccccc1COCc1ccccc1C(=O)C(N)CS
InChIInChI=1S/C20H24N2O3S2/c21-17(11-26)19(23)15-7-3-1-5-13(15)9-25-10-14-6-2-4-8-16(14)20(24)18(22)12-27/h1-8,17-18,26-27H,9-12,21-22H2
InChIKeyQRPGRAAMTBLCEK-UHFFFAOYSA-N
XLogP2.28
TPSA95.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one?
The IUPAC name of 2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one (CID 88675596) is 2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one.
What is the SMILES notation for 2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one?
The canonical SMILES for 2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one is NC(CS)C(=O)c1ccccc1COCc1ccccc1C(=O)C(N)CS.
What is the InChIKey of 2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one?
The InChIKey is QRPGRAAMTBLCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c21-17(11-26)19(23)15-7-3-1-5-13(15)9-25-10-14-6-2-4-8-16(14)20(24)18(22)12-27/h1-8,17-18,26-27H,9-12,21-22H2.
What are the key properties of 2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one?
2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one has a molecular weight of 404.56 g/mol, XLogP of 2.28, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 88675596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).