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

C13H23N3O5 — CID 63615523

IUPAC(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid
SMILESCCN1CCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1C
InChIInChI=1S/C13H23N3O5/c1-3-15-6-7-16(8-9(15)2)13(21)14-10(12(19)20)4-5-11(17)18/h9-10H,3-8H2,1-2H3,(H,14,21)(H,17,18)(H,19,20)/t9?,10-/m0/s1
InChIKeyHFAZUBXUPVUFIW-AXDSSHIGSA-N
MW301.34 g/mol
LogP0.04
Rot. Bonds6

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

(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid (PubChem CID 63615523) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid
PubChem CID63615523
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid
SMILESCCN1CCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1C
InChIInChI=1S/C13H23N3O5/c1-3-15-6-7-16(8-9(15)2)13(21)14-10(12(19)20)4-5-11(17)18/h9-10H,3-8H2,1-2H3,(H,14,21)(H,17,18)(H,19,20)/t9?,10-/m0/s1
InChIKeyHFAZUBXUPVUFIW-AXDSSHIGSA-N
XLogP0.04
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 107827805
(2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910317
2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 63605099
5-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]hexanoic acid
CID 82848014
2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 114538855
4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540967
(2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid
CID 104874713
(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid
CID 103942887
(2S)-4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid
CID 107839962
2-[[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]methyl]pentanoic acid
CID 65226566
2-[(3-aminopyrrolidine-1-carbonyl)amino]pentanedioic acid
CID 55029823
3-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid
CID 106110182

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid (CID 63615523) is (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid is CCN1CCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1C.
What is the InChIKey of (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid?
The InChIKey is HFAZUBXUPVUFIW-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-3-15-6-7-16(8-9(15)2)13(21)14-10(12(19)20)4-5-11(17)18/h9-10H,3-8H2,1-2H3,(H,14,21)(H,17,18)(H,19,20)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid?
(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid has a molecular weight of 301.34 g/mol, XLogP of 0.04, 6 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]pentanedioic acid is sourced from PubChem (CID 63615523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).