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

C13H25N3O3S — CID 104910317

IUPAC(2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCN1CCN(C(=O)N[C@H](CCSC)C(=O)O)CC1C
InChIInChI=1S/C13H25N3O3S/c1-4-15-6-7-16(9-10(15)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-/m1/s1
InChIKeyZXDXIIAGDQWDTQ-RRKGBCIJSA-N
MW303.43 g/mol
LogP0.93
Rot. Bonds6

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

(2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 104910317) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is (2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID104910317
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name(2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCN1CCN(C(=O)N[C@H](CCSC)C(=O)O)CC1C
InChIInChI=1S/C13H25N3O3S/c1-4-15-6-7-16(9-10(15)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-/m1/s1
InChIKeyZXDXIIAGDQWDTQ-RRKGBCIJSA-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

Analyze (2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 63615523
(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 107827805
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 114538840
(2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63615372
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918
(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104910450
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63162019
(2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 104910523

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 104910317) is (2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is CCN1CCN(C(=O)N[C@H](CCSC)C(=O)O)CC1C.
What is the InChIKey of (2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZXDXIIAGDQWDTQ-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-4-15-6-7-16(9-10(15)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-/m1/s1.
What are the key properties of (2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(4-ethyl-3-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 (2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).