(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride

C18H32ClN3O4S — CID 24747900

IUPAC(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride
SMILESCSCC[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2)CC1)C(=O)O.Cl
InChIInChI=1S/C18H31N3O4S.ClH/c1-26-10-8-15(18(24)25)21-16(22)13-6-4-12(5-7-13)11-20-17(23)14-3-2-9-19-14;/h12-15,19H,2-11H2,1H3,(H,20,23)(H,21,22)(H,24,25);1H/t12?,13?,14-,15-;/m0./s1
InChIKeySPAUKCMPQTZPLL-VCTCLRRBSA-N
MW421.99 g/mol
LogP1.41
Rot. Bonds9

About (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride

(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride (PubChem CID 24747900) has the molecular formula C18H32ClN3O4S and a molecular weight of 421.99 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride
PubChem CID24747900
Molecular FormulaC18H32ClN3O4S
Molecular Weight421.99 g/mol
Exact Mass421.18
IUPAC Name(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride
SMILESCSCC[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2)CC1)C(=O)O.Cl
InChIInChI=1S/C18H31N3O4S.ClH/c1-26-10-8-15(18(24)25)21-16(22)13-6-4-12(5-7-13)11-20-17(23)14-3-2-9-19-14;/h12-15,19H,2-11H2,1H3,(H,20,23)(H,21,22)(H,24,25);1H/t12?,13?,14-,15-;/m0./s1
InChIKeySPAUKCMPQTZPLL-VCTCLRRBSA-N
XLogP1.41
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride (CID 24747900) is (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride is CSCC[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2)CC1)C(=O)O.Cl.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride?
The InChIKey is SPAUKCMPQTZPLL-VCTCLRRBSA-N. The full InChI is InChI=1S/C18H31N3O4S.ClH/c1-26-10-8-15(18(24)25)21-16(22)13-6-4-12(5-7-13)11-20-17(23)14-3-2-9-19-14;/h12-15,19H,2-11H2,1H3,(H,20,23)(H,21,22)(H,24,25);1H/t12?,13?,14-,15-;/m0./s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride?
(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride has a molecular weight of 421.99 g/mol, XLogP of 1.41, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride is sourced from PubChem (CID 24747900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).