2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid

C24H26ClNO5S — CID 70089482

IUPAC2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCc1cccc(OCc2csc3ccc(Cl)cc23)c1)C(=O)O
InChIInChI=1S/C24H26ClNO5S/c1-15(2)10-21(23(27)28)26(24(29)30)9-8-16-4-3-5-19(11-16)31-13-17-14-32-22-7-6-18(25)12-20(17)22/h3-7,11-12,14-15,21H,8-10,13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyMZBIPOWQSBAKEP-UHFFFAOYSA-N
MW475.99 g/mol
LogP6.16
Rot. Bonds10

About 2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid

2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 70089482) has the molecular formula C24H26ClNO5S and a molecular weight of 475.99 g/mol. Its IUPAC name is 2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid
PubChem CID70089482
Molecular FormulaC24H26ClNO5S
Molecular Weight475.99 g/mol
Exact Mass475.12
IUPAC Name2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCc1cccc(OCc2csc3ccc(Cl)cc23)c1)C(=O)O
InChIInChI=1S/C24H26ClNO5S/c1-15(2)10-21(23(27)28)26(24(29)30)9-8-16-4-3-5-19(11-16)31-13-17-14-32-22-7-6-18(25)12-20(17)22/h3-7,11-12,14-15,21H,8-10,13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyMZBIPOWQSBAKEP-UHFFFAOYSA-N
XLogP6.16
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.99
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid (CID 70089482) is 2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(CCc1cccc(OCc2csc3ccc(Cl)cc23)c1)C(=O)O.
What is the InChIKey of 2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is MZBIPOWQSBAKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO5S/c1-15(2)10-21(23(27)28)26(24(29)30)9-8-16-4-3-5-19(11-16)31-13-17-14-32-22-7-6-18(25)12-20(17)22/h3-7,11-12,14-15,21H,8-10,13H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid?
2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 475.99 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70089482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).