(2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine

C22H28N2O4S — CID 24750958

IUPAC(2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine
SMILESCc1ccc(Sc2ccccc2C2CCNCC2)cc1.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C18H21NS.C4H7NO4/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15;5-2(4(8)9)1-3(6)7/h2-9,15,19H,10-13H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyIRVVYGZWADUSLH-WNQIDUERSA-N
MW416.54 g/mol
LogP3.49
Rot. Bonds6

About (2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine

(2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine (PubChem CID 24750958) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine
PubChem CID24750958
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine
SMILESCc1ccc(Sc2ccccc2C2CCNCC2)cc1.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C18H21NS.C4H7NO4/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15;5-2(4(8)9)1-3(6)7/h2-9,15,19H,10-13H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyIRVVYGZWADUSLH-WNQIDUERSA-N
XLogP3.49
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine?
The IUPAC name of (2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine (CID 24750958) is (2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine?
The canonical SMILES for (2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine is Cc1ccc(Sc2ccccc2C2CCNCC2)cc1.N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine?
The InChIKey is IRVVYGZWADUSLH-WNQIDUERSA-N. The full InChI is InChI=1S/C18H21NS.C4H7NO4/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15;5-2(4(8)9)1-3(6)7/h2-9,15,19H,10-13H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine?
(2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine has a molecular weight of 416.54 g/mol, XLogP of 3.49, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine is sourced from PubChem (CID 24750958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).