(2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid

C9H20N4O5S — CID 67154524

IUPAC(2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid
SMILESN[C@@H](CNS(=O)(=O)N1CCN(CCO)CC1)C(=O)O
InChIInChI=1S/C9H20N4O5S/c10-8(9(15)16)7-11-19(17,18)13-3-1-12(2-4-13)5-6-14/h8,11,14H,1-7,10H2,(H,15,16)/t8-/m0/s1
InChIKeyAXHNJMNODPOCLB-QMMMGPOBSA-N
MW296.35 g/mol
LogP-3.16
Rot. Bonds7

About (2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid

(2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid (PubChem CID 67154524) has the molecular formula C9H20N4O5S and a molecular weight of 296.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid
PubChem CID67154524
Molecular FormulaC9H20N4O5S
Molecular Weight296.35 g/mol
Exact Mass296.12
IUPAC Name(2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid
SMILESN[C@@H](CNS(=O)(=O)N1CCN(CCO)CC1)C(=O)O
InChIInChI=1S/C9H20N4O5S/c10-8(9(15)16)7-11-19(17,18)13-3-1-12(2-4-13)5-6-14/h8,11,14H,1-7,10H2,(H,15,16)/t8-/m0/s1
InChIKeyAXHNJMNODPOCLB-QMMMGPOBSA-N
XLogP-3.16
TPSA136.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-3.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid (CID 67154524) is (2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid is N[C@@H](CNS(=O)(=O)N1CCN(CCO)CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid?
The InChIKey is AXHNJMNODPOCLB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H20N4O5S/c10-8(9(15)16)7-11-19(17,18)13-3-1-12(2-4-13)5-6-14/h8,11,14H,1-7,10H2,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid?
(2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid has a molecular weight of 296.35 g/mol, XLogP of -3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 67154524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).