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

C27H28ClNO5S — CID 91340505

IUPAC4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoic acid
SMILESCCC(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)(NC(=O)OC)C(=O)O
InChIInChI=1S/C27H28ClNO5S/c1-3-27(25(30)31,29-26(32)33-2)15-14-20-12-13-23(17-24(20)28)35-22-11-7-10-21(16-22)34-18-19-8-5-4-6-9-19/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyUQMRTMQOSHACDZ-UHFFFAOYSA-N
MW514.04 g/mol
LogP6.59
Rot. Bonds11

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

4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoic acid (PubChem CID 91340505) has the molecular formula C27H28ClNO5S and a molecular weight of 514.04 g/mol. Its IUPAC name is 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoic acid
PubChem CID91340505
Molecular FormulaC27H28ClNO5S
Molecular Weight514.04 g/mol
Exact Mass513.14
IUPAC Name4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoic acid
SMILESCCC(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)(NC(=O)OC)C(=O)O
InChIInChI=1S/C27H28ClNO5S/c1-3-27(25(30)31,29-26(32)33-2)15-14-20-12-13-23(17-24(20)28)35-22-11-7-10-21(16-22)34-18-19-8-5-4-6-9-19/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyUQMRTMQOSHACDZ-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 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoic acid?
The IUPAC name of 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoic acid (CID 91340505) is 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoic acid is CCC(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)(NC(=O)OC)C(=O)O.
What is the InChIKey of 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoic acid?
The InChIKey is UQMRTMQOSHACDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO5S/c1-3-27(25(30)31,29-26(32)33-2)15-14-20-12-13-23(17-24(20)28)35-22-11-7-10-21(16-22)34-18-19-8-5-4-6-9-19/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoic acid?
4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoic 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 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoic acid is sourced from PubChem (CID 91340505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).