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

C29H32ClNO5S — CID 90920203

IUPAC5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoic acid
SMILESCCCC(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)(NC(=O)OC)C(=O)O
InChIInChI=1S/C29H32ClNO5S/c1-3-16-29(27(32)33,31-28(34)35-2)17-8-11-22-14-15-25(19-26(22)30)37-24-13-7-12-23(18-24)36-20-21-9-5-4-6-10-21/h4-7,9-10,12-15,18-19H,3,8,11,16-17,20H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyYQBKVIKVXZSUTK-UHFFFAOYSA-N
MW542.10 g/mol
LogP7.37
Rot. Bonds13

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

5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoic acid (PubChem CID 90920203) has the molecular formula C29H32ClNO5S and a molecular weight of 542.10 g/mol. Its IUPAC name is 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoic acid.

Molecular Properties

Compound Name5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoic acid
PubChem CID90920203
Molecular FormulaC29H32ClNO5S
Molecular Weight542.10 g/mol
Exact Mass541.17
IUPAC Name5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoic acid
SMILESCCCC(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)(NC(=O)OC)C(=O)O
InChIInChI=1S/C29H32ClNO5S/c1-3-16-29(27(32)33,31-28(34)35-2)17-8-11-22-14-15-25(19-26(22)30)37-24-13-7-12-23(18-24)36-20-21-9-5-4-6-10-21/h4-7,9-10,12-15,18-19H,3,8,11,16-17,20H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyYQBKVIKVXZSUTK-UHFFFAOYSA-N
XLogP7.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.10
LogP ≤ 57.37
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-(methoxycarbonylamino)-2-propylpentanoic acid?
The IUPAC name of 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoic acid (CID 90920203) is 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoic acid.
What is the SMILES notation for 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoic acid?
The canonical SMILES for 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoic acid is CCCC(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)(NC(=O)OC)C(=O)O.
What is the InChIKey of 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoic acid?
The InChIKey is YQBKVIKVXZSUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO5S/c1-3-16-29(27(32)33,31-28(34)35-2)17-8-11-22-14-15-25(19-26(22)30)37-24-13-7-12-23(18-24)36-20-21-9-5-4-6-10-21/h4-7,9-10,12-15,18-19H,3,8,11,16-17,20H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoic acid?
5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoic acid has a molecular weight of 542.10 g/mol, XLogP of 7.37, 13 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-(methoxycarbonylamino)-2-propylpentanoic acid is sourced from PubChem (CID 90920203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).