(2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C11H19N3O4S2 — CID 145454698

IUPAC(2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESN[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C11H19N3O4S2/c12-6(4-19)9(15)13-7(5-20)10(16)14-3-1-2-8(14)11(17)18/h6-8,19-20H,1-5,12H2,(H,13,15)(H,17,18)/t6-,7-,8+/m0/s1
InChIKeyBMHBJCVEXUBGFI-BIIVOSGPSA-N
MW321.42 g/mol
LogP-1.27
Rot. Bonds6

About (2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 145454698) has the molecular formula C11H19N3O4S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID145454698
Molecular FormulaC11H19N3O4S2
Molecular Weight321.42 g/mol
Exact Mass321.08
IUPAC Name(2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESN[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C11H19N3O4S2/c12-6(4-19)9(15)13-7(5-20)10(16)14-3-1-2-8(14)11(17)18/h6-8,19-20H,1-5,12H2,(H,13,15)(H,17,18)/t6-,7-,8+/m0/s1
InChIKeyBMHBJCVEXUBGFI-BIIVOSGPSA-N
XLogP-1.27
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175700360
1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18218337
1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18258169
(2R)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455026
1-[1-[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18255577
(2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145456631
1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18262141
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18248214
1-[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18478499
(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 3037777
1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18221692
(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 11421618

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 145454698) is (2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BMHBJCVEXUBGFI-BIIVOSGPSA-N. The full InChI is InChI=1S/C11H19N3O4S2/c12-6(4-19)9(15)13-7(5-20)10(16)14-3-1-2-8(14)11(17)18/h6-8,19-20H,1-5,12H2,(H,13,15)(H,17,18)/t6-,7-,8+/m0/s1.
What are the key properties of (2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of -1.27, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 145454698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).