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

C12H23N3O4 — CID 107827805

IUPAC(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid
SMILESCCN1CCN(C(=O)N[C@@H](CCO)C(=O)O)CC1C
InChIInChI=1S/C12H23N3O4/c1-3-14-5-6-15(8-9(14)2)12(19)13-10(4-7-16)11(17)18/h9-10,16H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t9?,10-/m0/s1
InChIKeyLXVANKCNCGGDRL-AXDSSHIGSA-N
MW273.33 g/mol
LogP-0.44
Rot. Bonds5

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

(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid (PubChem CID 107827805) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid
PubChem CID107827805
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid
SMILESCCN1CCN(C(=O)N[C@@H](CCO)C(=O)O)CC1C
InChIInChI=1S/C12H23N3O4/c1-3-14-5-6-15(8-9(14)2)12(19)13-10(4-7-16)11(17)18/h9-10,16H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t9?,10-/m0/s1
InChIKeyLXVANKCNCGGDRL-AXDSSHIGSA-N
XLogP-0.44
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 63615523
(2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910317
4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540967
(2R)-4-hydroxy-2-[(3-propan-2-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 114005820
5-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]hexanoic acid
CID 82848014
2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 61442848
(2S)-4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid
CID 107839962
(2S)-4-hydroxy-2-[(3-propylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 107828904
2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-4-hydroxybutanoic acid
CID 63550411
(2S)-4-hydroxy-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]butanoic acid
CID 107827615
2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 63605099
(2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 114005640

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid (CID 107827805) is (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid is CCN1CCN(C(=O)N[C@@H](CCO)C(=O)O)CC1C.
What is the InChIKey of (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid?
The InChIKey is LXVANKCNCGGDRL-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-3-14-5-6-15(8-9(14)2)12(19)13-10(4-7-16)11(17)18/h9-10,16H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid?
(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107827805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).