sodium 2-[[2-hydroxy-3-[methyl-(4-methylbenzoyl)amino]propyl]-methylamino]acetate

C15H21N2NaO4 — CID 59875901

IUPACsodium 2-[[2-hydroxy-3-[methyl-(4-methylbenzoyl)amino]propyl]-methylamino]acetate
SMILESCc1ccc(C(=O)N(C)CC(O)CN(C)CC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C15H22N2O4.Na/c1-11-4-6-12(7-5-11)15(21)17(3)9-13(18)8-16(2)10-14(19)20;/h4-7,13,18H,8-10H2,1-3H3,(H,19,20);/q;+1/p-1
InChIKeyAAMQCMCZQIKSNQ-UHFFFAOYSA-M
MW316.33 g/mol
LogP-3.89
Rot. Bonds7

About sodium 2-[[2-hydroxy-3-[methyl-(4-methylbenzoyl)amino]propyl]-methylamino]acetate

sodium 2-[[2-hydroxy-3-[methyl-(4-methylbenzoyl)amino]propyl]-methylamino]acetate (PubChem CID 59875901) has the molecular formula C15H21N2NaO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is sodium 2-[[2-hydroxy-3-[methyl-(4-methylbenzoyl)amino]propyl]-methylamino]acetate.

Molecular Properties

Compound Namesodium 2-[[2-hydroxy-3-[methyl-(4-methylbenzoyl)amino]propyl]-methylamino]acetate
PubChem CID59875901
Molecular FormulaC15H21N2NaO4
Molecular Weight316.33 g/mol
Exact Mass316.14
IUPAC Namesodium 2-[[2-hydroxy-3-[methyl-(4-methylbenzoyl)amino]propyl]-methylamino]acetate
SMILESCc1ccc(C(=O)N(C)CC(O)CN(C)CC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C15H22N2O4.Na/c1-11-4-6-12(7-5-11)15(21)17(3)9-13(18)8-16(2)10-14(19)20;/h4-7,13,18H,8-10H2,1-3H3,(H,19,20);/q;+1/p-1
InChIKeyAAMQCMCZQIKSNQ-UHFFFAOYSA-M
XLogP-3.89
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 5-3.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-hydroxy-3-[methyl-(4-methylbenzoyl)amino]propyl]-methylamino]acetate?
The IUPAC name of sodium 2-[[2-hydroxy-3-[methyl-(4-methylbenzoyl)amino]propyl]-methylamino]acetate (CID 59875901) is sodium 2-[[2-hydroxy-3-[methyl-(4-methylbenzoyl)amino]propyl]-methylamino]acetate.
What is the SMILES notation for sodium 2-[[2-hydroxy-3-[methyl-(4-methylbenzoyl)amino]propyl]-methylamino]acetate?
The canonical SMILES for sodium 2-[[2-hydroxy-3-[methyl-(4-methylbenzoyl)amino]propyl]-methylamino]acetate is Cc1ccc(C(=O)N(C)CC(O)CN(C)CC(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[[2-hydroxy-3-[methyl-(4-methylbenzoyl)amino]propyl]-methylamino]acetate?
The InChIKey is AAMQCMCZQIKSNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N2O4.Na/c1-11-4-6-12(7-5-11)15(21)17(3)9-13(18)8-16(2)10-14(19)20;/h4-7,13,18H,8-10H2,1-3H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[[2-hydroxy-3-[methyl-(4-methylbenzoyl)amino]propyl]-methylamino]acetate?
sodium 2-[[2-hydroxy-3-[methyl-(4-methylbenzoyl)amino]propyl]-methylamino]acetate has a molecular weight of 316.33 g/mol, XLogP of -3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-hydroxy-3-[methyl-(4-methylbenzoyl)amino]propyl]-methylamino]acetate is sourced from PubChem (CID 59875901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).