(2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid

C23H29NO4S — CID 56670468

IUPAC(2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC/C=C(\C)CCCCOc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C23H29NO4S/c1-17(12-14-29-16-22(23(26)27)24-18(2)25)7-5-6-13-28-21-11-10-19-8-3-4-9-20(19)15-21/h3-4,8-12,15,22H,5-7,13-14,16H2,1-2H3,(H,24,25)(H,26,27)/b17-12+/t22-/m0/s1
InChIKeyLMMVACSPRFQNCJ-PFSBYRDKSA-N
MW415.56 g/mol
LogP4.66
Rot. Bonds12

About (2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid (PubChem CID 56670468) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid
PubChem CID56670468
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name(2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC/C=C(\C)CCCCOc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C23H29NO4S/c1-17(12-14-29-16-22(23(26)27)24-18(2)25)7-5-6-13-28-21-11-10-19-8-3-4-9-20(19)15-21/h3-4,8-12,15,22H,5-7,13-14,16H2,1-2H3,(H,24,25)(H,26,27)/b17-12+/t22-/m0/s1
InChIKeyLMMVACSPRFQNCJ-PFSBYRDKSA-N
XLogP4.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid (CID 56670468) is (2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSC/C=C(\C)CCCCOc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid?
The InChIKey is LMMVACSPRFQNCJ-PFSBYRDKSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-17(12-14-29-16-22(23(26)27)24-18(2)25)7-5-6-13-28-21-11-10-19-8-3-4-9-20(19)15-21/h3-4,8-12,15,22H,5-7,13-14,16H2,1-2H3,(H,24,25)(H,26,27)/b17-12+/t22-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid has a molecular weight of 415.56 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid is sourced from PubChem (CID 56670468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).