sodium 3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoate

C14H17ClNNaO4 — CID 23684812

IUPACsodium 3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoate
SMILESCC(C)COC(=O)NC(Cc1ccc(Cl)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C14H18ClNO4.Na/c1-9(2)8-20-14(19)16-12(13(17)18)7-10-3-5-11(15)6-4-10;/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,17,18);/q;+1/p-1
InChIKeyVMZXUPAOUWBQFF-UHFFFAOYSA-M
MW321.74 g/mol
LogP-1.61
Rot. Bonds6

About sodium 3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoate

sodium 3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoate (PubChem CID 23684812) has the molecular formula C14H17ClNNaO4 and a molecular weight of 321.74 g/mol. Its IUPAC name is sodium 3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoate.

Molecular Properties

Compound Namesodium 3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoate
PubChem CID23684812
Molecular FormulaC14H17ClNNaO4
Molecular Weight321.74 g/mol
Exact Mass321.07
IUPAC Namesodium 3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoate
SMILESCC(C)COC(=O)NC(Cc1ccc(Cl)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C14H18ClNO4.Na/c1-9(2)8-20-14(19)16-12(13(17)18)7-10-3-5-11(15)6-4-10;/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,17,18);/q;+1/p-1
InChIKeyVMZXUPAOUWBQFF-UHFFFAOYSA-M
XLogP-1.61
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoate?
The IUPAC name of sodium 3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoate (CID 23684812) is sodium 3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoate.
What is the SMILES notation for sodium 3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoate?
The canonical SMILES for sodium 3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoate is CC(C)COC(=O)NC(Cc1ccc(Cl)cc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoate?
The InChIKey is VMZXUPAOUWBQFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18ClNO4.Na/c1-9(2)8-20-14(19)16-12(13(17)18)7-10-3-5-11(15)6-4-10;/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,17,18);/q;+1/p-1.
What are the key properties of sodium 3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoate?
sodium 3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoate has a molecular weight of 321.74 g/mol, XLogP of -1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoate is sourced from PubChem (CID 23684812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).