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

C27H28ClNO5S — CID 91171380

IUPAC5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoic acid
SMILESCOC(=O)NC(C)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)C(=O)O
InChIInChI=1S/C27H28ClNO5S/c1-27(25(30)31,29-26(32)33-2)15-7-10-20-13-14-23(17-24(20)28)35-22-12-6-11-21(16-22)34-18-19-8-4-3-5-9-19/h3-6,8-9,11-14,16-17H,7,10,15,18H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyVQIVYLROXVTYGN-UHFFFAOYSA-N
MW514.04 g/mol
LogP6.59
Rot. Bonds11

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

5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoic acid (PubChem CID 91171380) has the molecular formula C27H28ClNO5S and a molecular weight of 514.04 g/mol. Its IUPAC name is 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoic acid
PubChem CID91171380
Molecular FormulaC27H28ClNO5S
Molecular Weight514.04 g/mol
Exact Mass513.14
IUPAC Name5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoic acid
SMILESCOC(=O)NC(C)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)C(=O)O
InChIInChI=1S/C27H28ClNO5S/c1-27(25(30)31,29-26(32)33-2)15-7-10-20-13-14-23(17-24(20)28)35-22-12-6-11-21(16-22)34-18-19-8-4-3-5-9-19/h3-6,8-9,11-14,16-17H,7,10,15,18H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyVQIVYLROXVTYGN-UHFFFAOYSA-N
XLogP6.59
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.04
LogP ≤ 56.59
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-methylpentanoic acid?
The IUPAC name of 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoic acid (CID 91171380) is 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoic acid.
What is the SMILES notation for 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoic acid?
The canonical SMILES for 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoic acid is COC(=O)NC(C)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)C(=O)O.
What is the InChIKey of 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoic acid?
The InChIKey is VQIVYLROXVTYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO5S/c1-27(25(30)31,29-26(32)33-2)15-7-10-20-13-14-23(17-24(20)28)35-22-12-6-11-21(16-22)34-18-19-8-4-3-5-9-19/h3-6,8-9,11-14,16-17H,7,10,15,18H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoic acid?
5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoic acid has a molecular weight of 514.04 g/mol, XLogP of 6.59, 11 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-methylpentanoic acid is sourced from PubChem (CID 91171380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).