sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate

C18H23ClNNaO5 — CID 66842420

IUPACsodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
SMILESCC(OC(=O)NC(CCC(=O)[O-])c1ccc(Cl)cc1)C(=O)C(C)(C)C.[Na+]
InChIInChI=1S/C18H24ClNO5.Na/c1-11(16(23)18(2,3)4)25-17(24)20-14(9-10-15(21)22)12-5-7-13(19)8-6-12;/h5-8,11,14H,9-10H2,1-4H3,(H,20,24)(H,21,22);/q;+1/p-1
InChIKeyVTFVXXFNIOJOMR-UHFFFAOYSA-M
MW391.83 g/mol
LogP-0.35
Rot. Bonds7

About sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate

sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate (PubChem CID 66842420) has the molecular formula C18H23ClNNaO5 and a molecular weight of 391.83 g/mol. Its IUPAC name is sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namesodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
PubChem CID66842420
Molecular FormulaC18H23ClNNaO5
Molecular Weight391.83 g/mol
Exact Mass391.12
IUPAC Namesodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
SMILESCC(OC(=O)NC(CCC(=O)[O-])c1ccc(Cl)cc1)C(=O)C(C)(C)C.[Na+]
InChIInChI=1S/C18H24ClNO5.Na/c1-11(16(23)18(2,3)4)25-17(24)20-14(9-10-15(21)22)12-5-7-13(19)8-6-12;/h5-8,11,14H,9-10H2,1-4H3,(H,20,24)(H,21,22);/q;+1/p-1
InChIKeyVTFVXXFNIOJOMR-UHFFFAOYSA-M
XLogP-0.35
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 4-(4-chlorophenyl)-4-[(2-methyl-1-propanoyloxypropoxy)carbonylamino]butanoate
CID 66753375
benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
CID 67328003
sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate
CID 66753606
sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66752918
4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid
CID 66842256
4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid
CID 66753844
sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate
CID 154832871
(4R)-4-azaniumyl-4-(4-chlorophenyl)butanoate
CID 28744424
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319
sodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride
CID 173024139
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46625327
(4S)-4-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
CID 141235325

Frequently Asked Questions

What is the IUPAC name of sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate (CID 66842420) is sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate is CC(OC(=O)NC(CCC(=O)[O-])c1ccc(Cl)cc1)C(=O)C(C)(C)C.[Na+].
What is the InChIKey of sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is VTFVXXFNIOJOMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24ClNO5.Na/c1-11(16(23)18(2,3)4)25-17(24)20-14(9-10-15(21)22)12-5-7-13(19)8-6-12;/h5-8,11,14H,9-10H2,1-4H3,(H,20,24)(H,21,22);/q;+1/p-1.
What are the key properties of sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate?
sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 391.83 g/mol, XLogP of -0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 66842420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).