(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C13H21N3O6S — CID 22788903

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESC=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C13H21N3O6S/c1-2-5-23-7-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h2,8-9H,1,3-7,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t8-,9-/m0/s1
InChIKeyHYWLPDOKCGRIQZ-IUCAKERBSA-N
MW347.39 g/mol
LogP-1.22
Rot. Bonds12

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22788903) has the molecular formula C13H21N3O6S and a molecular weight of 347.39 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID22788903
Molecular FormulaC13H21N3O6S
Molecular Weight347.39 g/mol
Exact Mass347.12
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESC=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C13H21N3O6S/c1-2-5-23-7-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h2,8-9H,1,3-7,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t8-,9-/m0/s1
InChIKeyHYWLPDOKCGRIQZ-IUCAKERBSA-N
XLogP-1.22
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Glutathione
CID 124886
L-gamma-Glutamyl-S-hexyl-L-cysteinylglycine
CID 97536
S-Methylglutathione
CID 115260
(2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate
CID 171390563
gamma-Glutamylmethionine
CID 7009567
S-(1,2-Dichlorovinyl)glutathione
CID 6437359
L-gamma-glutamyl-S-formyl-L-cysteinylglycine
CID 189122
gamma-Glutamyl-S-1-propenyl cysteine
CID 87289205
N-gamma-Glutamyl-S-allylcysteine
CID 11193907
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
Ljp 1082
CID 1082

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 22788903) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid is C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is HYWLPDOKCGRIQZ-IUCAKERBSA-N. The full InChI is InChI=1S/C13H21N3O6S/c1-2-5-23-7-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h2,8-9H,1,3-7,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 347.39 g/mol, XLogP of -1.22, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22788903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).