2-[(2-aminoacetyl)amino]acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

C12H26N4O7S — CID 21093307

IUPAC2-[(2-aminoacetyl)amino]acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
SMILESNCC(=O)NCC(=O)O.O=S(=O)(O)CCN1CCN(CCO)CC1
InChIInChI=1S/C8H18N2O4S.C4H8N2O3/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;5-1-3(7)6-2-4(8)9/h11H,1-8H2,(H,12,13,14);1-2,5H2,(H,6,7)(H,8,9)
InChIKeyGXARUYRGPCCBCA-UHFFFAOYSA-N
MW370.43 g/mol
LogP-3.37
Rot. Bonds8

About 2-[(2-aminoacetyl)amino]acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

2-[(2-aminoacetyl)amino]acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid (PubChem CID 21093307) has the molecular formula C12H26N4O7S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2-aminoacetyl)amino]acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
PubChem CID21093307
Molecular FormulaC12H26N4O7S
Molecular Weight370.43 g/mol
Exact Mass370.15
IUPAC Name2-[(2-aminoacetyl)amino]acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
SMILESNCC(=O)NCC(=O)O.O=S(=O)(O)CCN1CCN(CCO)CC1
InChIInChI=1S/C8H18N2O4S.C4H8N2O3/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;5-1-3(7)6-2-4(8)9/h11H,1-8H2,(H,12,13,14);1-2,5H2,(H,6,7)(H,8,9)
InChIKeyGXARUYRGPCCBCA-UHFFFAOYSA-N
XLogP-3.37
TPSA173.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 5-3.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)amino]acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[(2-aminoacetyl)amino]acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid (CID 21093307) is 2-[(2-aminoacetyl)amino]acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(2-aminoacetyl)amino]acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(2-aminoacetyl)amino]acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is NCC(=O)NCC(=O)O.O=S(=O)(O)CCN1CCN(CCO)CC1.
What is the InChIKey of 2-[(2-aminoacetyl)amino]acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The InChIKey is GXARUYRGPCCBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S.C4H8N2O3/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;5-1-3(7)6-2-4(8)9/h11H,1-8H2,(H,12,13,14);1-2,5H2,(H,6,7)(H,8,9).
What are the key properties of 2-[(2-aminoacetyl)amino]acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
2-[(2-aminoacetyl)amino]acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid has a molecular weight of 370.43 g/mol, XLogP of -3.37, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)amino]acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 21093307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).