(2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid

C19H28N2O5S — CID 131866382

IUPAC(2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCc1cccc(CC)c1N(COC)C(=O)CSC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-5-14-8-7-9-15(6-2)18(14)21(12-26-4)17(23)11-27-10-16(19(24)25)20-13(3)22/h7-9,16H,5-6,10-12H2,1-4H3,(H,20,22)(H,24,25)/t16-/m0/s1
InChIKeyRFZSQTJRFQHGIJ-INIZCTEOSA-N
MW396.51 g/mol
LogP2.07
Rot. Bonds11

About (2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 131866382) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID131866382
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name(2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCc1cccc(CC)c1N(COC)C(=O)CSC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-5-14-8-7-9-15(6-2)18(14)21(12-26-4)17(23)11-27-10-16(19(24)25)20-13(3)22/h7-9,16H,5-6,10-12H2,1-4H3,(H,20,22)(H,24,25)/t16-/m0/s1
InChIKeyRFZSQTJRFQHGIJ-INIZCTEOSA-N
XLogP2.07
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid (CID 131866382) is (2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid is CCc1cccc(CC)c1N(COC)C(=O)CSC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is RFZSQTJRFQHGIJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-5-14-8-7-9-15(6-2)18(14)21(12-26-4)17(23)11-27-10-16(19(24)25)20-13(3)22/h7-9,16H,5-6,10-12H2,1-4H3,(H,20,22)(H,24,25)/t16-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 396.51 g/mol, XLogP of 2.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 131866382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).