(2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid

C22H39NO5 — CID 159208105

IUPAC(2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid
SMILESCCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)=O)CC(C)C)C(=O)O
InChIInChI=1S/C22H39NO5/c1-7-8-9-17(22(27)28)13-20(25)19(11-15(4)5)23-21(26)18(10-14(2)3)12-16(6)24/h14-15,17-19H,7-13H2,1-6H3,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1
InChIKeyJUMVLUKIKPTNED-QYZOEREBSA-N
MW397.56 g/mol
LogP4.01
Rot. Bonds15

About (2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid

(2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid (PubChem CID 159208105) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is (2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid.

Molecular Properties

Compound Name(2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid
PubChem CID159208105
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Name(2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid
SMILESCCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)=O)CC(C)C)C(=O)O
InChIInChI=1S/C22H39NO5/c1-7-8-9-17(22(27)28)13-20(25)19(11-15(4)5)23-21(26)18(10-14(2)3)12-16(6)24/h14-15,17-19H,7-13H2,1-6H3,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1
InChIKeyJUMVLUKIKPTNED-QYZOEREBSA-N
XLogP4.01
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid with MolForge

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Related Compounds

(2R)-2-(2-ethylhexanoylamino)-4-methylpentanoic acid
CID 78975573
(7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid
CID 159036149
(2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide
CID 157492090
(2R)-2-(2-methylpropyl)-4-oxopentanoic acid
CID 59074115
(2S)-2-[[(2R,5S)-5-amino-7-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]-4-methylpentanoic acid
CID 159916620
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 87526152
2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
(2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid
CID 156858036
(2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid
CID 87898697
(2R,5S)-5-[[(2S,5S)-5-[[(5S)-5-amino-7-methyl-4-oxooctanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-[4-(methylamino)butyl]-4-oxohexanoic acid
CID 158927562
N-(5-methyl-2-oxohexan-3-yl)-2-(2-methylsulfanylethyl)-4-oxopentanamide
CID 158769923
4-methyl-2-(2-methylpentanoylamino)pentanoic acid
CID 43209722

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid?
The IUPAC name of (2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid (CID 159208105) is (2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid.
What is the SMILES notation for (2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid?
The canonical SMILES for (2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid is CCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)=O)CC(C)C)C(=O)O.
What is the InChIKey of (2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid?
The InChIKey is JUMVLUKIKPTNED-QYZOEREBSA-N. The full InChI is InChI=1S/C22H39NO5/c1-7-8-9-17(22(27)28)13-20(25)19(11-15(4)5)23-21(26)18(10-14(2)3)12-16(6)24/h14-15,17-19H,7-13H2,1-6H3,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1.
What are the key properties of (2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid?
(2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid has a molecular weight of 397.56 g/mol, XLogP of 4.01, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid is sourced from PubChem (CID 159208105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).