2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid

C24H28ClNO4S — CID 59693394

IUPAC2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCN(C(=O)Oc1ccc(C)cc1)C1CCc2cc(SC(C)(C)C(=O)O)c(Cl)cc2C1
InChIInChI=1S/C24H28ClNO4S/c1-5-26(23(29)30-19-10-6-15(2)7-11-19)18-9-8-16-14-21(20(25)13-17(16)12-18)31-24(3,4)22(27)28/h6-7,10-11,13-14,18H,5,8-9,12H2,1-4H3,(H,27,28)
InChIKeyPMRKPQKFXMDXKB-UHFFFAOYSA-N
MW462.01 g/mol
LogP5.98
Rot. Bonds6

About 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59693394) has the molecular formula C24H28ClNO4S and a molecular weight of 462.01 g/mol. Its IUPAC name is 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59693394
Molecular FormulaC24H28ClNO4S
Molecular Weight462.01 g/mol
Exact Mass461.14
IUPAC Name2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCN(C(=O)Oc1ccc(C)cc1)C1CCc2cc(SC(C)(C)C(=O)O)c(Cl)cc2C1
InChIInChI=1S/C24H28ClNO4S/c1-5-26(23(29)30-19-10-6-15(2)7-11-19)18-9-8-16-14-21(20(25)13-17(16)12-18)31-24(3,4)22(27)28/h6-7,10-11,13-14,18H,5,8-9,12H2,1-4H3,(H,27,28)
InChIKeyPMRKPQKFXMDXKB-UHFFFAOYSA-N
XLogP5.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.01
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59693394) is 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid is CCN(C(=O)Oc1ccc(C)cc1)C1CCc2cc(SC(C)(C)C(=O)O)c(Cl)cc2C1.
What is the InChIKey of 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is PMRKPQKFXMDXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO4S/c1-5-26(23(29)30-19-10-6-15(2)7-11-19)18-9-8-16-14-21(20(25)13-17(16)12-18)31-24(3,4)22(27)28/h6-7,10-11,13-14,18H,5,8-9,12H2,1-4H3,(H,27,28).
What are the key properties of 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 462.01 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59693394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).