(2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C13H22N4O5S — CID 11949247

IUPAC(2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H22N4O5S/c14-7(3-4-10(15)18)11(19)16-8(6-23)12(20)17-5-1-2-9(17)13(21)22/h7-9,23H,1-6,14H2,(H2,15,18)(H,16,19)(H,21,22)/t7-,8-,9-/m0/s1
InChIKeyQFTRCUPCARNIPZ-CIUDSAMLSA-N
MW346.41 g/mol
LogP-1.93
Rot. Bonds8

About (2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11949247) has the molecular formula C13H22N4O5S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11949247
Molecular FormulaC13H22N4O5S
Molecular Weight346.41 g/mol
Exact Mass346.13
IUPAC Name(2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H22N4O5S/c14-7(3-4-10(15)18)11(19)16-8(6-23)12(20)17-5-1-2-9(17)13(21)22/h7-9,23H,1-6,14H2,(H2,15,18)(H,16,19)(H,21,22)/t7-,8-,9-/m0/s1
InChIKeyQFTRCUPCARNIPZ-CIUDSAMLSA-N
XLogP-1.93
TPSA155.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-1.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Glutathione Disulfide
CID 65359
Glutathione
CID 124886
Gamma-L-Glutamyl-L-cysteine
CID 123938
S-Nitrosoglutathione
CID 104858
Darinaparsin
CID 11683005
S-Methylglutathione
CID 115260
(2S)-2-azaniumyl-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 11215652
(2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate
CID 171390563
2-Amino-4-{[(1r)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}butanoic acid
CID 448041
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 25246407
L-gamma-glutamyl-S-formyl-L-cysteinylglycine
CID 189122
Glutathionate(1-)
CID 7048684

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 11949247) is (2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is NC(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QFTRCUPCARNIPZ-CIUDSAMLSA-N. The full InChI is InChI=1S/C13H22N4O5S/c14-7(3-4-10(15)18)11(19)16-8(6-23)12(20)17-5-1-2-9(17)13(21)22/h7-9,23H,1-6,14H2,(H2,15,18)(H,16,19)(H,21,22)/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of -1.93, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11949247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).