(2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

C21H30ClN3O5S — CID 18597441

IUPAC(2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCSCC[C@H](NC(CCc1ccc(Cl)cc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H30ClN3O5S/c22-15-6-3-14(4-7-15)5-8-17(20(27)28)24-16(9-12-31-13-10-23)19(26)25-11-1-2-18(25)21(29)30/h3-4,6-7,16-18,24H,1-2,5,8-13,23H2,(H,27,28)(H,29,30)/t16-,17?,18-/m0/s1
InChIKeyIRFJPMYVQHFSGK-RGBJRUIASA-N
MW472.01 g/mol
LogP1.84
Rot. Bonds13

About (2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18597441) has the molecular formula C21H30ClN3O5S and a molecular weight of 472.01 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18597441
Molecular FormulaC21H30ClN3O5S
Molecular Weight472.01 g/mol
Exact Mass471.16
IUPAC Name(2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCSCC[C@H](NC(CCc1ccc(Cl)cc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H30ClN3O5S/c22-15-6-3-14(4-7-15)5-8-17(20(27)28)24-16(9-12-31-13-10-23)19(26)25-11-1-2-18(25)21(29)30/h3-4,6-7,16-18,24H,1-2,5,8-13,23H2,(H,27,28)(H,29,30)/t16-,17?,18-/m0/s1
InChIKeyIRFJPMYVQHFSGK-RGBJRUIASA-N
XLogP1.84
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-fluorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70876164
(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 14309035
(2S)-1-[(2S)-6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 6321211
CID 91986718
CID 91986718
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
CID 133126820
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 160771342
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2S)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 131667858
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 87920269
(2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 174671257
sodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride
CID 132936622
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13389797

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (CID 18597441) is (2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is NCCSCC[C@H](NC(CCc1ccc(Cl)cc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IRFJPMYVQHFSGK-RGBJRUIASA-N. The full InChI is InChI=1S/C21H30ClN3O5S/c22-15-6-3-14(4-7-15)5-8-17(20(27)28)24-16(9-12-31-13-10-23)19(26)25-11-1-2-18(25)21(29)30/h3-4,6-7,16-18,24H,1-2,5,8-13,23H2,(H,27,28)(H,29,30)/t16-,17?,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 472.01 g/mol, XLogP of 1.84, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-4-(2-aminoethylsulfanyl)-2-[[1-carboxy-3-(4-chlorophenyl)propyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18597441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).