(2S,4S)-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidine-2-carboxylic acid

C14H21NO3S2 — CID 22819393

IUPAC(2S,4S)-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESC#CCCCS[C@H]1C[C@@H](C(=O)O)N(C(=O)CC(C)S)C1
InChIInChI=1S/C14H21NO3S2/c1-3-4-5-6-20-11-8-12(14(17)18)15(9-11)13(16)7-10(2)19/h1,10-12,19H,4-9H2,2H3,(H,17,18)/t10?,11-,12-/m0/s1
InChIKeyBZMPLESEYKUQKS-RAMGSTBQSA-N
MW315.46 g/mol
LogP1.90
Rot. Bonds7

About (2S,4S)-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 22819393) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (2S,4S)-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID22819393
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name(2S,4S)-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESC#CCCCS[C@H]1C[C@@H](C(=O)O)N(C(=O)CC(C)S)C1
InChIInChI=1S/C14H21NO3S2/c1-3-4-5-6-20-11-8-12(14(17)18)15(9-11)13(16)7-10(2)19/h1,10-12,19H,4-9H2,2H3,(H,17,18)/t10?,11-,12-/m0/s1
InChIKeyBZMPLESEYKUQKS-RAMGSTBQSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.90
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidine-2-carboxylic acid (CID 22819393) is (2S,4S)-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidine-2-carboxylic acid is C#CCCCS[C@H]1C[C@@H](C(=O)O)N(C(=O)CC(C)S)C1.
What is the InChIKey of (2S,4S)-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BZMPLESEYKUQKS-RAMGSTBQSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-3-4-5-6-20-11-8-12(14(17)18)15(9-11)13(16)7-10(2)19/h1,10-12,19H,4-9H2,2H3,(H,17,18)/t10?,11-,12-/m0/s1.
What are the key properties of (2S,4S)-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 315.46 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-pent-4-ynylsulfanyl-1-(3-sulfanylbutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22819393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).