(2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid

C9H18N4O4 — CID 174812533

IUPAC(2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid
SMILESCN1CCN(N(C[C@H](N)C(=O)O)C(=O)O)CC1
InChIInChI=1S/C9H18N4O4/c1-11-2-4-12(5-3-11)13(9(16)17)6-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyYOUHBQMDMIUTEK-ZETCQYMHSA-N
MW246.27 g/mol
LogP-1.46
Rot. Bonds4

About (2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid

(2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid (PubChem CID 174812533) has the molecular formula C9H18N4O4 and a molecular weight of 246.27 g/mol. Its IUPAC name is (2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid
PubChem CID174812533
Molecular FormulaC9H18N4O4
Molecular Weight246.27 g/mol
Exact Mass246.13
IUPAC Name(2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid
SMILESCN1CCN(N(C[C@H](N)C(=O)O)C(=O)O)CC1
InChIInChI=1S/C9H18N4O4/c1-11-2-4-12(5-3-11)13(9(16)17)6-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyYOUHBQMDMIUTEK-ZETCQYMHSA-N
XLogP-1.46
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[carboxy-(4-methylpiperazin-1-yl)amino]butanoic acid
CID 67154957
2-amino-3-(4-methylpiperazin-1-yl)propanoic acid
CID 10611336
2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid
CID 174670395
(2S)-2-amino-4-[carboxy(morpholin-4-yl)amino]butanoic acid
CID 174670355
(2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid
CID 82891712
(2R)-2-amino-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoic acid
CID 165445053
(2R)-2-amino-3-(diethylamino)propanoic acid
CID 45082341
(2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride
CID 90471472
2-amino-4-[(4-methylpiperazin-1-yl)sulfonylamino]butanoic acid
CID 70945316
2-amino-4-[methyl(2-pyrrolidin-1-ylethyl)amino]butanoic acid
CID 63211113
2-amino-3-[(1-methylpiperidin-4-yl)methylamino]propanoic acid
CID 64583444
(2S)-2-amino-3-[bis(sulfanyl)amino]propanoic acid
CID 146014553

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid (CID 174812533) is (2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid is CN1CCN(N(C[C@H](N)C(=O)O)C(=O)O)CC1.
What is the InChIKey of (2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid?
The InChIKey is YOUHBQMDMIUTEK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N4O4/c1-11-2-4-12(5-3-11)13(9(16)17)6-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid?
(2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid has a molecular weight of 246.27 g/mol, XLogP of -1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid is sourced from PubChem (CID 174812533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).