3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid

C11H20N4O5 — CID 169025319

IUPAC3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid
SMILESCNC(CNC(=O)N1CCN(CC(=O)O)CC1)C(=O)O
InChIInChI=1S/C11H20N4O5/c1-12-8(10(18)19)6-13-11(20)15-4-2-14(3-5-15)7-9(16)17/h8,12H,2-7H2,1H3,(H,13,20)(H,16,17)(H,18,19)
InChIKeyMREQUKAXTWRJPN-UHFFFAOYSA-N
MW288.30 g/mol
LogP-1.93
Rot. Bonds6

About 3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid

3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid (PubChem CID 169025319) has the molecular formula C11H20N4O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid
PubChem CID169025319
Molecular FormulaC11H20N4O5
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Name3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid
SMILESCNC(CNC(=O)N1CCN(CC(=O)O)CC1)C(=O)O
InChIInChI=1S/C11H20N4O5/c1-12-8(10(18)19)6-13-11(20)15-4-2-14(3-5-15)7-9(16)17/h8,12H,2-7H2,1H3,(H,13,20)(H,16,17)(H,18,19)
InChIKeyMREQUKAXTWRJPN-UHFFFAOYSA-N
XLogP-1.93
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-1.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid
CID 169024966
2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823273
2-[4-(2-acetamidoethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61201886
3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid
CID 62670111
2-[4-[2-(methylamino)propanoyl]piperazin-1-yl]acetic acid
CID 62638618
2-[4-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 79360162
3-(azocane-1-carbonylamino)-2-methylpropanoic acid
CID 62669756
3-(azepane-1-carbonylamino)-2-methylpropanoic acid
CID 62671321
(2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid
CID 169025383
2-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]acetic acid
CID 83019678
2-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61206204
(E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid
CID 176553771

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid?
The IUPAC name of 3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid (CID 169025319) is 3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid is CNC(CNC(=O)N1CCN(CC(=O)O)CC1)C(=O)O.
What is the InChIKey of 3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid?
The InChIKey is MREQUKAXTWRJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O5/c1-12-8(10(18)19)6-13-11(20)15-4-2-14(3-5-15)7-9(16)17/h8,12H,2-7H2,1H3,(H,13,20)(H,16,17)(H,18,19).
What are the key properties of 3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid?
3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid has a molecular weight of 288.30 g/mol, XLogP of -1.93, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid is sourced from PubChem (CID 169025319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).