(2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate

C10H17N3O6S — CID 171390563

IUPAC(2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate
SMILES[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
MW307.33 g/mol
LogP-3.31
Rot. Bonds9

About (2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate

(2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate (PubChem CID 171390563) has the molecular formula C10H17N3O6S and a molecular weight of 307.33 g/mol. Its IUPAC name is (2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate.

Molecular Properties

Compound Name(2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate
PubChem CID171390563
Molecular FormulaC10H17N3O6S
Molecular Weight307.33 g/mol
Exact Mass307.08
IUPAC Name(2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate
SMILES[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
XLogP-3.31
TPSA160.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 5-3.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze (2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate 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
L-Alanyl-L-Glutamine
CID 123935
S-Nitrosoglutathione
CID 104858
Darinaparsin
CID 11683005
2-Azaniumyl-5-((1-(Carboxymethylamino)-1-Oxo-3-Sulfanylpropan-2-Yl)Amino)-5-Oxopentanoate
CID 745
Glycyl-L-glutamine
CID 123913
L-gamma-Glutamyl-S-hexyl-L-cysteinylglycine
CID 97536
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
Glu-Glu
CID 439500

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate?
The IUPAC name of (2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate (CID 171390563) is (2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate.
What is the SMILES notation for (2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate?
The canonical SMILES for (2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate is [NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate?
The InChIKey is RWSXRVCMGQZWBV-WDSKDSINSA-N. The full InChI is InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1.
What are the key properties of (2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate?
(2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate has a molecular weight of 307.33 g/mol, XLogP of -3.31, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate is sourced from PubChem (CID 171390563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).