5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid

C28H30ClNO5S — CID 91422404

IUPAC5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid
SMILESCCC(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)(NC(=O)OC)C(=O)O
InChIInChI=1S/C28H30ClNO5S/c1-3-28(26(31)32,30-27(33)34-2)16-8-11-21-14-15-24(18-25(21)29)36-23-13-7-12-22(17-23)35-19-20-9-5-4-6-10-20/h4-7,9-10,12-15,17-18H,3,8,11,16,19H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyGENZXYARPTVANF-UHFFFAOYSA-N
MW528.07 g/mol
LogP6.98
Rot. Bonds12

About 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid

5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid (PubChem CID 91422404) has the molecular formula C28H30ClNO5S and a molecular weight of 528.07 g/mol. Its IUPAC name is 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid
PubChem CID91422404
Molecular FormulaC28H30ClNO5S
Molecular Weight528.07 g/mol
Exact Mass527.15
IUPAC Name5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid
SMILESCCC(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)(NC(=O)OC)C(=O)O
InChIInChI=1S/C28H30ClNO5S/c1-3-28(26(31)32,30-27(33)34-2)16-8-11-21-14-15-24(18-25(21)29)36-23-13-7-12-22(17-23)35-19-20-9-5-4-6-10-20/h4-7,9-10,12-15,17-18H,3,8,11,16,19H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyGENZXYARPTVANF-UHFFFAOYSA-N
XLogP6.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.07
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid (CID 91422404) is 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid is CCC(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)(NC(=O)OC)C(=O)O.
What is the InChIKey of 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid?
The InChIKey is GENZXYARPTVANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO5S/c1-3-28(26(31)32,30-27(33)34-2)16-8-11-21-14-15-24(18-25(21)29)36-23-13-7-12-22(17-23)35-19-20-9-5-4-6-10-20/h4-7,9-10,12-15,17-18H,3,8,11,16,19H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid?
5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid has a molecular weight of 528.07 g/mol, XLogP of 6.98, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 91422404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).