(2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

C13H23N3O4S2 — CID 145457043

IUPAC(2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C13H23N3O4S2/c1-22-6-4-8(14)12(18)16-5-2-3-10(16)11(17)15-9(7-21)13(19)20/h8-10,21H,2-7,14H2,1H3,(H,15,17)(H,19,20)/t8-,9-,10-/m0/s1
InChIKeyZGVYWHODYWRPLK-GUBZILKMSA-N
MW349.48 g/mol
LogP-0.44
Rot. Bonds8

About (2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 145457043) has the molecular formula C13H23N3O4S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
PubChem CID145457043
Molecular FormulaC13H23N3O4S2
Molecular Weight349.48 g/mol
Exact Mass349.11
IUPAC Name(2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C13H23N3O4S2/c1-22-6-4-8(14)12(18)16-5-2-3-10(16)11(17)15-9(7-21)13(19)20/h8-10,21H,2-7,14H2,1H3,(H,15,17)(H,19,20)/t8-,9-,10-/m0/s1
InChIKeyZGVYWHODYWRPLK-GUBZILKMSA-N
XLogP-0.44
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (CID 145457043) is (2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is ZGVYWHODYWRPLK-GUBZILKMSA-N. The full InChI is InChI=1S/C13H23N3O4S2/c1-22-6-4-8(14)12(18)16-5-2-3-10(16)11(17)15-9(7-21)13(19)20/h8-10,21H,2-7,14H2,1H3,(H,15,17)(H,19,20)/t8-,9-,10-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 349.48 g/mol, XLogP of -0.44, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 145457043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).