(2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid

C10H19N3O4 — CID 70656051

IUPAC(2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid
SMILESCC(C)NC[C@H]1CN(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C10H19N3O4/c1-7(2)11-5-8-6-12(9(14)15)3-4-13(8)10(16)17/h7-8,11H,3-6H2,1-2H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyMHOLRSJHAXYDII-QMMMGPOBSA-N
MW245.28 g/mol
LogP0.33
Rot. Bonds3

About (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid

(2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid (PubChem CID 70656051) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid
PubChem CID70656051
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Name(2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid
SMILESCC(C)NC[C@H]1CN(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C10H19N3O4/c1-7(2)11-5-8-6-12(9(14)15)3-4-13(8)10(16)17/h7-8,11H,3-6H2,1-2H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyMHOLRSJHAXYDII-QMMMGPOBSA-N
XLogP0.33
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1-ethoxycarbonylcyclopropyl)methylamino]methyl]piperazine-1,4-dicarboxylic acid
CID 167313727
(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid
CID 134500157
2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid
CID 177187775
(2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid
CID 68665483
1-[(3R)-3-[(propan-2-ylamino)methyl]morpholin-4-yl]ethanone
CID 139553526
1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one
CID 167098415
1-[(3S)-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethanone
CID 96555598
2-(aminomethyl)-4-methylpiperazine-1-carboxylic acid
CID 70037623
1-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]ethanone
CID 66569294
(3R)-3-(propan-2-ylamino)piperidine-1-carboxylic acid
CID 67330926
(3R)-3-(methoxymethyl)-4-(2-methylpropyl)piperazine-1-carboxylic acid
CID 174172845
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid (CID 70656051) is (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid is CC(C)NC[C@H]1CN(C(=O)O)CCN1C(=O)O.
What is the InChIKey of (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is MHOLRSJHAXYDII-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19N3O4/c1-7(2)11-5-8-6-12(9(14)15)3-4-13(8)10(16)17/h7-8,11H,3-6H2,1-2H3,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid?
(2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 70656051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).