(2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid

C15H19NO4S — CID 107774315

IUPAC(2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCC1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-10(17)16-13(15(18)19)9-21-8-11-6-7-20-14-5-3-2-4-12(11)14/h2-5,11,13H,6-9H2,1H3,(H,16,17)(H,18,19)/t11?,13-/m0/s1
InChIKeyKUUZQPPMXBTCMO-YUZLPWPTSA-N
MW309.39 g/mol
LogP1.88
Rot. Bonds6

About (2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid

(2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid (PubChem CID 107774315) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid
PubChem CID107774315
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCC1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-10(17)16-13(15(18)19)9-21-8-11-6-7-20-14-5-3-2-4-12(11)14/h2-5,11,13H,6-9H2,1H3,(H,16,17)(H,18,19)/t11?,13-/m0/s1
InChIKeyKUUZQPPMXBTCMO-YUZLPWPTSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid (CID 107774315) is (2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid is CC(=O)N[C@@H](CSCC1CCOc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid?
The InChIKey is KUUZQPPMXBTCMO-YUZLPWPTSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10(17)16-13(15(18)19)9-21-8-11-6-7-20-14-5-3-2-4-12(11)14/h2-5,11,13H,6-9H2,1H3,(H,16,17)(H,18,19)/t11?,13-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid has a molecular weight of 309.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 107774315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).