(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid

C19H21NO3S2 — CID 12849507

IUPAC(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C[C@@H](Sc2ccc3ccccc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C19H21NO3S2/c1-12(11-24)18(21)20-10-16(9-17(20)19(22)23)25-15-7-6-13-4-2-3-5-14(13)8-15/h2-8,12,16-17,24H,9-11H2,1H3,(H,22,23)/t12-,16+,17+/m1/s1
InChIKeyQNKDUAXWSKKOES-DQYPLSBCSA-N
MW375.52 g/mol
LogP3.55
Rot. Bonds5

About (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 12849507) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID12849507
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC Name(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C[C@@H](Sc2ccc3ccccc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C19H21NO3S2/c1-12(11-24)18(21)20-10-16(9-17(20)19(22)23)25-15-7-6-13-4-2-3-5-14(13)8-15/h2-8,12,16-17,24H,9-11H2,1H3,(H,22,23)/t12-,16+,17+/m1/s1
InChIKeyQNKDUAXWSKKOES-DQYPLSBCSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid (CID 12849507) is (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid is C[C@H](CS)C(=O)N1C[C@@H](Sc2ccc3ccccc3c2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is QNKDUAXWSKKOES-DQYPLSBCSA-N. The full InChI is InChI=1S/C19H21NO3S2/c1-12(11-24)18(21)20-10-16(9-17(20)19(22)23)25-15-7-6-13-4-2-3-5-14(13)8-15/h2-8,12,16-17,24H,9-11H2,1H3,(H,22,23)/t12-,16+,17+/m1/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 375.52 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12849507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).