(2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(oxaloamino)propanoic acid

C16H15NO5S — CID 56684141

IUPAC(2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)N[C@@H](CSCc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C16H15NO5S/c18-14(16(21)22)17-13(15(19)20)9-23-8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,17,18)(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyTUTBXYUXRIILSH-ZDUSSCGKSA-N
MW333.37 g/mol
LogP1.73
Rot. Bonds6

About (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(oxaloamino)propanoic acid

(2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(oxaloamino)propanoic acid (PubChem CID 56684141) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(oxaloamino)propanoic acid
PubChem CID56684141
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name(2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)N[C@@H](CSCc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C16H15NO5S/c18-14(16(21)22)17-13(15(19)20)9-23-8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,17,18)(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyTUTBXYUXRIILSH-ZDUSSCGKSA-N
XLogP1.73
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(oxaloamino)propanoic acid?
The IUPAC name of (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(oxaloamino)propanoic acid (CID 56684141) is (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(oxaloamino)propanoic acid is O=C(O)C(=O)N[C@@H](CSCc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(oxaloamino)propanoic acid?
The InChIKey is TUTBXYUXRIILSH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15NO5S/c18-14(16(21)22)17-13(15(19)20)9-23-8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,17,18)(H,19,20)(H,21,22)/t13-/m0/s1.
What are the key properties of (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(oxaloamino)propanoic acid?
(2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(oxaloamino)propanoic acid has a molecular weight of 333.37 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 56684141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).