(2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid

C20H25NO4 — CID 66894447

IUPAC(2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1CC(Oc2cccc3c2CCCC3)=CC1=O
InChIInChI=1S/C20H25NO4/c1-13(2)10-17(20(23)24)21-12-15(11-19(21)22)25-18-9-5-7-14-6-3-4-8-16(14)18/h5,7,9,11,13,17H,3-4,6,8,10,12H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyUSYVWCMUQQYQEI-KRWDZBQOSA-N
MW343.42 g/mol
LogP3.17
Rot. Bonds6

About (2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid

(2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid (PubChem CID 66894447) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid
PubChem CID66894447
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1CC(Oc2cccc3c2CCCC3)=CC1=O
InChIInChI=1S/C20H25NO4/c1-13(2)10-17(20(23)24)21-12-15(11-19(21)22)25-18-9-5-7-14-6-3-4-8-16(14)18/h5,7,9,11,13,17H,3-4,6,8,10,12H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyUSYVWCMUQQYQEI-KRWDZBQOSA-N
XLogP3.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid (CID 66894447) is (2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid is CC(C)C[C@@H](C(=O)O)N1CC(Oc2cccc3c2CCCC3)=CC1=O.
What is the InChIKey of (2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid?
The InChIKey is USYVWCMUQQYQEI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25NO4/c1-13(2)10-17(20(23)24)21-12-15(11-19(21)22)25-18-9-5-7-14-6-3-4-8-16(14)18/h5,7,9,11,13,17H,3-4,6,8,10,12H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid?
(2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid has a molecular weight of 343.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid is sourced from PubChem (CID 66894447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).