sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C16H21ClNNaO4 — CID 69223000

IUPACsodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCN(CCC(C(=O)[O-])c1ccc(Cl)cc1)C(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C16H22ClNO4.Na/c1-16(2,3)22-15(21)18(4)10-9-13(14(19)20)11-5-7-12(17)8-6-11;/h5-8,13H,9-10H2,1-4H3,(H,19,20);/q;+1/p-1
InChIKeyBPLZBSHSFLYNSV-UHFFFAOYSA-M
MW349.79 g/mol
LogP-0.57
Rot. Bonds5

About sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 69223000) has the molecular formula C16H21ClNNaO4 and a molecular weight of 349.79 g/mol. Its IUPAC name is sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Namesodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID69223000
Molecular FormulaC16H21ClNNaO4
Molecular Weight349.79 g/mol
Exact Mass349.11
IUPAC Namesodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCN(CCC(C(=O)[O-])c1ccc(Cl)cc1)C(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C16H22ClNO4.Na/c1-16(2,3)22-15(21)18(4)10-9-13(14(19)20)11-5-7-12(17)8-6-11;/h5-8,13H,9-10H2,1-4H3,(H,19,20);/q;+1/p-1
InChIKeyBPLZBSHSFLYNSV-UHFFFAOYSA-M
XLogP-0.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate
CID 139836256
tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115590823
tert-butyl N-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamate
CID 58790256
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate
CID 87401513
tert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate
CID 59364377
2-[(4-chlorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 118142927
tert-butyl N-methyl-N-(3-methylbutyl)carbamate;propane
CID 163221568
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 6991933
tert-butyl N-(3-amino-4,4-dimethylpentyl)-N-methylcarbamate
CID 155943485
(2S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 87572620
tert-butyl N-methyl-N-(3-propylhexyl)carbamate
CID 139566665
tert-butyl N-[3-(4-acetylphenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate
CID 139836292

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 69223000) is sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is CN(CCC(C(=O)[O-])c1ccc(Cl)cc1)C(=O)OC(C)(C)C.[Na+].
What is the InChIKey of sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is BPLZBSHSFLYNSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22ClNO4.Na/c1-16(2,3)22-15(21)18(4)10-9-13(14(19)20)11-5-7-12(17)8-6-11;/h5-8,13H,9-10H2,1-4H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 349.79 g/mol, XLogP of -0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 69223000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).