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

C24H26ClNO5S — CID 58632908

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1ccccc1OCc1csc2ccc(Cl)cc12)C(=O)O)C(=O)O
InChIInChI=1S/C24H26ClNO5S/c1-14(2)9-19(23(27)28)26-20(24(29)30)10-15-5-3-4-6-21(15)31-12-16-13-32-22-8-7-17(25)11-18(16)22/h3-8,11,13-14,19-20,26H,9-10,12H2,1-2H3,(H,27,28)(H,29,30)/t19-,20-/m0/s1
InChIKeyWJRNRXJUBSXLGI-PMACEKPBSA-N
MW475.99 g/mol
LogP5.22
Rot. Bonds11

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

(2S)-2-[[(1S)-1-carboxy-2-[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 58632908) has the molecular formula C24H26ClNO5S and a molecular weight of 475.99 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid
PubChem CID58632908
Molecular FormulaC24H26ClNO5S
Molecular Weight475.99 g/mol
Exact Mass475.12
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1ccccc1OCc1csc2ccc(Cl)cc12)C(=O)O)C(=O)O
InChIInChI=1S/C24H26ClNO5S/c1-14(2)9-19(23(27)28)26-20(24(29)30)10-15-5-3-4-6-21(15)31-12-16-13-32-22-8-7-17(25)11-18(16)22/h3-8,11,13-14,19-20,26H,9-10,12H2,1-2H3,(H,27,28)(H,29,30)/t19-,20-/m0/s1
InChIKeyWJRNRXJUBSXLGI-PMACEKPBSA-N
XLogP5.22
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.99
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid (CID 58632908) is (2S)-2-[[(1S)-1-carboxy-2-[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](Cc1ccccc1OCc1csc2ccc(Cl)cc12)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is WJRNRXJUBSXLGI-PMACEKPBSA-N. The full InChI is InChI=1S/C24H26ClNO5S/c1-14(2)9-19(23(27)28)26-20(24(29)30)10-15-5-3-4-6-21(15)31-12-16-13-32-22-8-7-17(25)11-18(16)22/h3-8,11,13-14,19-20,26H,9-10,12H2,1-2H3,(H,27,28)(H,29,30)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 475.99 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 58632908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).