(3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid

C22H24N2O8 — CID 122368381

IUPAC(3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)C(C(=O)O)n1c(=O)c2cc3c(=O)n(C(C(=O)O)[C@@H](C)CC)c(=O)c3cc2c1=O
InChIInChI=1S/C22H24N2O8/c1-5-9(3)15(21(29)30)23-17(25)11-7-13-14(8-12(11)18(23)26)20(28)24(19(13)27)16(22(31)32)10(4)6-2/h7-10,15-16H,5-6H2,1-4H3,(H,29,30)(H,31,32)/t9-,10-,15?,16?/m0/s1
InChIKeyPKMSRTHVDPEAEL-IJSSPPKGSA-N
MW444.44 g/mol
LogP1.26
Rot. Bonds8

About (3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid

(3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid (PubChem CID 122368381) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is (3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid
PubChem CID122368381
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Name(3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)C(C(=O)O)n1c(=O)c2cc3c(=O)n(C(C(=O)O)[C@@H](C)CC)c(=O)c3cc2c1=O
InChIInChI=1S/C22H24N2O8/c1-5-9(3)15(21(29)30)23-17(25)11-7-13-14(8-12(11)18(23)26)20(28)24(19(13)27)16(22(31)32)10(4)6-2/h7-10,15-16H,5-6H2,1-4H3,(H,29,30)(H,31,32)/t9-,10-,15?,16?/m0/s1
InChIKeyPKMSRTHVDPEAEL-IJSSPPKGSA-N
XLogP1.26
TPSA152.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid?
The IUPAC name of (3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid (CID 122368381) is (3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid?
The canonical SMILES for (3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid is CC[C@H](C)C(C(=O)O)n1c(=O)c2cc3c(=O)n(C(C(=O)O)[C@@H](C)CC)c(=O)c3cc2c1=O.
What is the InChIKey of (3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid?
The InChIKey is PKMSRTHVDPEAEL-IJSSPPKGSA-N. The full InChI is InChI=1S/C22H24N2O8/c1-5-9(3)15(21(29)30)23-17(25)11-7-13-14(8-12(11)18(23)26)20(28)24(19(13)27)16(22(31)32)10(4)6-2/h7-10,15-16H,5-6H2,1-4H3,(H,29,30)(H,31,32)/t9-,10-,15?,16?/m0/s1.
What are the key properties of (3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid?
(3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid has a molecular weight of 444.44 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid is sourced from PubChem (CID 122368381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).