2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium

C9H19NO5Sm — CID 87252490

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium
SMILESCC(=O)/C=C(/C)O.NC(CO)(CO)CO.[Sm]
InChIInChI=1S/C5H8O2.C4H11NO3.Sm/c1-4(6)3-5(2)7;5-4(1-6,2-7)3-8;/h3,6H,1-2H3;6-8H,1-3,5H2;/b4-3-;;
InChIKeyXJYRXDQUICHDPM-GSBNXNDCSA-N
MW371.61 g/mol
LogP-1.30
Rot. Bonds4

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium

2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium (PubChem CID 87252490) has the molecular formula C9H19NO5Sm and a molecular weight of 371.61 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium
PubChem CID87252490
Molecular FormulaC9H19NO5Sm
Molecular Weight371.61 g/mol
Exact Mass373.05
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium
SMILESCC(=O)/C=C(/C)O.NC(CO)(CO)CO.[Sm]
InChIInChI=1S/C5H8O2.C4H11NO3.Sm/c1-4(6)3-5(2)7;5-4(1-6,2-7)3-8;/h3,6H,1-2H3;6-8H,1-3,5H2;/b4-3-;;
InChIKeyXJYRXDQUICHDPM-GSBNXNDCSA-N
XLogP-1.30
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.61
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethanol;tris(4-hydroxypent-3-en-2-one);titanium
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tris((Z)-4-hydroxypent-3-en-2-one);manganese(3+)
CID 6477710
bis((Z)-4-hydroxypent-3-en-2-one);nickel
CID 5359853
hafnium;tetrakis((Z)-4-hydroxypent-3-en-2-one)
CID 11330624
tris((Z)-4-hydroxypent-3-en-2-one);ruthenium
CID 5364023
tris(4-hydroxypent-3-en-2-one);thulium
CID 175647568
hafnium;tetrakis((E)-4-hydroxypent-3-en-2-one)
CID 53393529
cobalt;tris((E)-4-hydroxypent-3-en-2-one)
CID 11100361

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium (CID 87252490) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium is CC(=O)/C=C(/C)O.NC(CO)(CO)CO.[Sm].
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium?
The InChIKey is XJYRXDQUICHDPM-GSBNXNDCSA-N. The full InChI is InChI=1S/C5H8O2.C4H11NO3.Sm/c1-4(6)3-5(2)7;5-4(1-6,2-7)3-8;/h3,6H,1-2H3;6-8H,1-3,5H2;/b4-3-;;.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium?
2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium has a molecular weight of 371.61 g/mol, XLogP of -1.30, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium is sourced from PubChem (CID 87252490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).