(2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

C12H19N3O5S — CID 66068025

IUPAC(2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCC1C(=O)NC(=O)CN1C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C12H19N3O5S/c1-3-8-10(17)14-9(16)6-15(8)12(20)13-7(11(18)19)4-5-21-2/h7-8H,3-6H2,1-2H3,(H,13,20)(H,18,19)(H,14,16,17)/t7-,8?/m0/s1
InChIKeyZUYRSTZAYLOOTI-JAMMHHFISA-N
MW317.37 g/mol
LogP-0.36
Rot. Bonds6

About (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 66068025) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID66068025
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name(2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCC1C(=O)NC(=O)CN1C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C12H19N3O5S/c1-3-8-10(17)14-9(16)6-15(8)12(20)13-7(11(18)19)4-5-21-2/h7-8H,3-6H2,1-2H3,(H,13,20)(H,18,19)(H,14,16,17)/t7-,8?/m0/s1
InChIKeyZUYRSTZAYLOOTI-JAMMHHFISA-N
XLogP-0.36
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 107828246
(2S,3R)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 104966378
(2R)-2-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]pentanoic acid
CID 107566992
2-ethyl-3,5-dioxo-N-propylpiperazine-1-carboxamide
CID 66068741
5-amino-2-[(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 66076222
3-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-methylbutanoic acid
CID 66067830
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 65320045
(2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909758
2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114086047
2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpentanoic acid
CID 66068985
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66067143
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 114411644

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 66068025) is (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is CCC1C(=O)NC(=O)CN1C(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZUYRSTZAYLOOTI-JAMMHHFISA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-3-8-10(17)14-9(16)6-15(8)12(20)13-7(11(18)19)4-5-21-2/h7-8H,3-6H2,1-2H3,(H,13,20)(H,18,19)(H,14,16,17)/t7-,8?/m0/s1.
What are the key properties of (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 317.37 g/mol, XLogP of -0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethyl-3,5-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66068025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).