(2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

C13H25N3O3S — CID 63615372

IUPAC(2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCC1CN(C(=O)N[C@@H](CCSC)C(=O)O)CCN1C
InChIInChI=1S/C13H25N3O3S/c1-4-10-9-16(7-6-15(10)2)13(19)14-11(12(17)18)5-8-20-3/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18)/t10?,11-/m0/s1
InChIKeyGVPKGQKQVCQCHV-DTIOYNMSSA-N
MW303.43 g/mol
LogP0.93
Rot. Bonds6

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

(2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 63615372) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is (2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID63615372
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name(2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCC1CN(C(=O)N[C@@H](CCSC)C(=O)O)CCN1C
InChIInChI=1S/C13H25N3O3S/c1-4-10-9-16(7-6-15(10)2)13(19)14-11(12(17)18)5-8-20-3/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18)/t10?,11-/m0/s1
InChIKeyGVPKGQKQVCQCHV-DTIOYNMSSA-N
XLogP0.93
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-amino-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 63615693
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
(2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910317
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 114538840
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918
(2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910357
(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910338
(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104910450
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 114411644

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 63615372) is (2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is CCC1CN(C(=O)N[C@@H](CCSC)C(=O)O)CCN1C.
What is the InChIKey of (2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GVPKGQKQVCQCHV-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-4-10-9-16(7-6-15(10)2)13(19)14-11(12(17)18)5-8-20-3/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 303.43 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 63615372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).