(1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C20H31N2O4S2+ — CID 57301283

IUPAC(1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCOc1ccc(CSCC(C)C(=O)[N@+]2(C(=O)O)C[C@@H](SCCN)CC2C)cc1
InChIInChI=1S/C20H30N2O4S2/c1-14(12-27-13-16-4-6-17(26-3)7-5-16)19(23)22(20(24)25)11-18(10-15(22)2)28-9-8-21/h4-7,14-15,18H,8-13,21H2,1-3H3/p+1/t14?,15?,18-,22-/m0/s1
InChIKeyYWMWXTMWSXGNCL-HGESHFMISA-O
MW427.61 g/mol
LogP3.44
Rot. Bonds9

About (1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57301283) has the molecular formula C20H31N2O4S2+ and a molecular weight of 427.61 g/mol. Its IUPAC name is (1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57301283
Molecular FormulaC20H31N2O4S2+
Molecular Weight427.61 g/mol
Exact Mass427.17
IUPAC Name(1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCOc1ccc(CSCC(C)C(=O)[N@+]2(C(=O)O)C[C@@H](SCCN)CC2C)cc1
InChIInChI=1S/C20H30N2O4S2/c1-14(12-27-13-16-4-6-17(26-3)7-5-16)19(23)22(20(24)25)11-18(10-15(22)2)28-9-8-21/h4-7,14-15,18H,8-13,21H2,1-3H3/p+1/t14?,15?,18-,22-/m0/s1
InChIKeyYWMWXTMWSXGNCL-HGESHFMISA-O
XLogP3.44
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R)-4-hydroxy-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1-carboxylic acid
CID 57317345
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 66559484
(1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57196096
(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6992554
3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine
CID 58684174
trans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate
CID 153161039
(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 7009562
ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
3-[(4-methoxyphenyl)methylsulfanyl]-N-[3-[(4-methoxyphenyl)methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 155388326
(1R,2R,4R)-2-methyl-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57133983

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57301283) is (1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is COc1ccc(CSCC(C)C(=O)[N@+]2(C(=O)O)C[C@@H](SCCN)CC2C)cc1.
What is the InChIKey of (1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is YWMWXTMWSXGNCL-HGESHFMISA-O. The full InChI is InChI=1S/C20H30N2O4S2/c1-14(12-27-13-16-4-6-17(26-3)7-5-16)19(23)22(20(24)25)11-18(10-15(22)2)28-9-8-21/h4-7,14-15,18H,8-13,21H2,1-3H3/p+1/t14?,15?,18-,22-/m0/s1.
What are the key properties of (1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 427.61 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-(2-aminoethylsulfanyl)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57301283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).