(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid

C23H43N3O6 — CID 155561692

IUPAC(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid
SMILESCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIInChI=1S/C23H43N3O6/c1-12(2)9-16(17(27)11-19(29)30)24-22(31)21(15(7)8)26-23(32)20(14(5)6)25-18(28)10-13(3)4/h12-17,20-21,27H,9-11H2,1-8H3,(H,24,31)(H,25,28)(H,26,32)(H,29,30)/t16-,17-,20-,21-/m0/s1
InChIKeyFVGACLXXQPOQGM-USNOLKROSA-N
MW457.61 g/mol
LogP1.68
Rot. Bonds14

About (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid

(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid (PubChem CID 155561692) has the molecular formula C23H43N3O6 and a molecular weight of 457.61 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid
PubChem CID155561692
Molecular FormulaC23H43N3O6
Molecular Weight457.61 g/mol
Exact Mass457.32
IUPAC Name(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid
SMILESCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIInChI=1S/C23H43N3O6/c1-12(2)9-16(17(27)11-19(29)30)24-22(31)21(15(7)8)26-23(32)20(14(5)6)25-18(28)10-13(3)4/h12-17,20-21,27H,9-11H2,1-8H3,(H,24,31)(H,25,28)(H,26,32)(H,29,30)/t16-,17-,20-,21-/m0/s1
InChIKeyFVGACLXXQPOQGM-USNOLKROSA-N
XLogP1.68
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid?
The IUPAC name of (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid (CID 155561692) is (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid is CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C.
What is the InChIKey of (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid?
The InChIKey is FVGACLXXQPOQGM-USNOLKROSA-N. The full InChI is InChI=1S/C23H43N3O6/c1-12(2)9-16(17(27)11-19(29)30)24-22(31)21(15(7)8)26-23(32)20(14(5)6)25-18(28)10-13(3)4/h12-17,20-21,27H,9-11H2,1-8H3,(H,24,31)(H,25,28)(H,26,32)(H,29,30)/t16-,17-,20-,21-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid?
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid has a molecular weight of 457.61 g/mol, XLogP of 1.68, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoic acid is sourced from PubChem (CID 155561692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).