(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylamino)pentanoic acid

C13H21N3O6S — CID 87925362

IUPAC(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylamino)pentanoic acid
SMILESC=CCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O6S/c1-2-5-14-8(13(21)22)3-4-10(17)16-9(7-23)12(20)15-6-11(18)19/h2,8-9,14,23H,1,3-7H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t8-,9-/m0/s1
InChIKeyOEVARWWISQCHRI-IUCAKERBSA-N
MW347.39 g/mol
LogP-1.39
Rot. Bonds12

About (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylamino)pentanoic acid

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylamino)pentanoic acid (PubChem CID 87925362) has the molecular formula C13H21N3O6S and a molecular weight of 347.39 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylamino)pentanoic acid
PubChem CID87925362
Molecular FormulaC13H21N3O6S
Molecular Weight347.39 g/mol
Exact Mass347.12
IUPAC Name(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylamino)pentanoic acid
SMILESC=CCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O6S/c1-2-5-14-8(13(21)22)3-4-10(17)16-9(7-23)12(20)15-6-11(18)19/h2,8-9,14,23H,1,3-7H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t8-,9-/m0/s1
InChIKeyOEVARWWISQCHRI-IUCAKERBSA-N
XLogP-1.39
TPSA144.83 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.39
LogP ≤ 5-1.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Glutathione
CID 124886
Gamma-L-Glutamyl-L-cysteine
CID 123938
S-Nitrosoglutathione
CID 104858
Darinaparsin
CID 11683005
S-Methylglutathione
CID 115260
(2R)-2-[[(4S)-4-azaniumyl-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropane-1-thiolate
CID 171390563
gamma-Glutamyl-S-1-propenyl cysteine
CID 87289205
Glutathionate(1-)
CID 7048684
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
Glutathioselenol
CID 53297413

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylamino)pentanoic acid?
The IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylamino)pentanoic acid (CID 87925362) is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylamino)pentanoic acid?
The canonical SMILES for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylamino)pentanoic acid is C=CCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylamino)pentanoic acid?
The InChIKey is OEVARWWISQCHRI-IUCAKERBSA-N. The full InChI is InChI=1S/C13H21N3O6S/c1-2-5-14-8(13(21)22)3-4-10(17)16-9(7-23)12(20)15-6-11(18)19/h2,8-9,14,23H,1,3-7H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t8-,9-/m0/s1.
What are the key properties of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylamino)pentanoic acid?
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylamino)pentanoic acid has a molecular weight of 347.39 g/mol, XLogP of -1.39, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(prop-2-enylamino)pentanoic acid is sourced from PubChem (CID 87925362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).