sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane

C10H17N2NaO4 — CID 157076217

IUPACsodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane
SMILESC.CC(=O)N[C@H]1[C@H](O)C=C(C(=O)[O-])C[C@@H]1N.[Na+]
InChIInChI=1S/C9H14N2O4.CH4.Na/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13;;/h3,6-8,13H,2,10H2,1H3,(H,11,12)(H,14,15);1H4;/q;;+1/p-1/t6-,7+,8+;;/m0../s1
InChIKeyACZSCRKTWLUSHW-ZJWYQBPBSA-M
MW252.25 g/mol
LogP-5.10
Rot. Bonds2

About sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane

sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane (PubChem CID 157076217) has the molecular formula C10H17N2NaO4 and a molecular weight of 252.25 g/mol. Its IUPAC name is sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane.

Molecular Properties

Compound Namesodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane
PubChem CID157076217
Molecular FormulaC10H17N2NaO4
Molecular Weight252.25 g/mol
Exact Mass252.11
IUPAC Namesodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane
SMILESC.CC(=O)N[C@H]1[C@H](O)C=C(C(=O)[O-])C[C@@H]1N.[Na+]
InChIInChI=1S/C9H14N2O4.CH4.Na/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13;;/h3,6-8,13H,2,10H2,1H3,(H,11,12)(H,14,15);1H4;/q;;+1/p-1/t6-,7+,8+;;/m0../s1
InChIKeyACZSCRKTWLUSHW-ZJWYQBPBSA-M
XLogP-5.10
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 5-5.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane?
The IUPAC name of sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane (CID 157076217) is sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane.
What is the SMILES notation for sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane?
The canonical SMILES for sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane is C.CC(=O)N[C@H]1[C@H](O)C=C(C(=O)[O-])C[C@@H]1N.[Na+].
What is the InChIKey of sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane?
The InChIKey is ACZSCRKTWLUSHW-ZJWYQBPBSA-M. The full InChI is InChI=1S/C9H14N2O4.CH4.Na/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13;;/h3,6-8,13H,2,10H2,1H3,(H,11,12)(H,14,15);1H4;/q;;+1/p-1/t6-,7+,8+;;/m0../s1.
What are the key properties of sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane?
sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane has a molecular weight of 252.25 g/mol, XLogP of -5.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane is sourced from PubChem (CID 157076217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).