(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(3-phenylpropylsulfanyl)pyrrolidine-2-carboxylic acid

C18H25NO3S2 — CID 44586761

IUPAC(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(3-phenylpropylsulfanyl)pyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1[C@@H](SCCCc2ccccc2)CC[C@H]1C(=O)O
InChIInChI=1S/C18H25NO3S2/c1-13(12-23)17(20)19-15(18(21)22)9-10-16(19)24-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,13,15-16,23H,5,8-12H2,1H3,(H,21,22)/t13-,15+,16+/m1/s1
InChIKeyCGPUJSIVRWHBDZ-KBMXLJTQSA-N
MW367.54 g/mol
LogP3.32
Rot. Bonds8

About (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(3-phenylpropylsulfanyl)pyrrolidine-2-carboxylic acid

(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(3-phenylpropylsulfanyl)pyrrolidine-2-carboxylic acid (PubChem CID 44586761) has the molecular formula C18H25NO3S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(3-phenylpropylsulfanyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(3-phenylpropylsulfanyl)pyrrolidine-2-carboxylic acid
PubChem CID44586761
Molecular FormulaC18H25NO3S2
Molecular Weight367.54 g/mol
Exact Mass367.13
IUPAC Name(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(3-phenylpropylsulfanyl)pyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1[C@@H](SCCCc2ccccc2)CC[C@H]1C(=O)O
InChIInChI=1S/C18H25NO3S2/c1-13(12-23)17(20)19-15(18(21)22)9-10-16(19)24-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,13,15-16,23H,5,8-12H2,1H3,(H,21,22)/t13-,15+,16+/m1/s1
InChIKeyCGPUJSIVRWHBDZ-KBMXLJTQSA-N
XLogP3.32
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(3-phenylpropylsulfanyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(3-phenylpropylsulfanyl)pyrrolidine-2-carboxylic acid (CID 44586761) is (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(3-phenylpropylsulfanyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(3-phenylpropylsulfanyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(3-phenylpropylsulfanyl)pyrrolidine-2-carboxylic acid is C[C@H](CS)C(=O)N1[C@@H](SCCCc2ccccc2)CC[C@H]1C(=O)O.
What is the InChIKey of (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(3-phenylpropylsulfanyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CGPUJSIVRWHBDZ-KBMXLJTQSA-N. The full InChI is InChI=1S/C18H25NO3S2/c1-13(12-23)17(20)19-15(18(21)22)9-10-16(19)24-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,13,15-16,23H,5,8-12H2,1H3,(H,21,22)/t13-,15+,16+/m1/s1.
What are the key properties of (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(3-phenylpropylsulfanyl)pyrrolidine-2-carboxylic acid?
(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(3-phenylpropylsulfanyl)pyrrolidine-2-carboxylic acid has a molecular weight of 367.54 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(3-phenylpropylsulfanyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 44586761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).