(4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid

C13H23NO4 — CID 170261624

IUPAC(4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)CCC(=O)O
InChIInChI=1S/C13H23NO4/c1-8(2)7-11(10(4)15)14-13(18)9(3)5-6-12(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,18)(H,16,17)/t9-,11-/m0/s1
InChIKeyGNUUFJODSHQOSL-ONGXEEELSA-N
MW257.33 g/mol
LogP1.61
Rot. Bonds8

About (4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid

(4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid (PubChem CID 170261624) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid
PubChem CID170261624
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)CCC(=O)O
InChIInChI=1S/C13H23NO4/c1-8(2)7-11(10(4)15)14-13(18)9(3)5-6-12(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,18)(H,16,17)/t9-,11-/m0/s1
InChIKeyGNUUFJODSHQOSL-ONGXEEELSA-N
XLogP1.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid
CID 170732658
5-[[7-amino-1-[(5-methyl-2-oxohexan-3-yl)amino]-1,2-dioxoheptan-3-yl]amino]-4-methyl-5-oxopentanoic acid
CID 23393704
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
(2S)-2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoic acid
CID 79001418
(4R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-5-oxopentanoic acid
CID 166997811
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18233979
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175912300
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175899248
4-methyl-2-(2-methylpentanoylamino)pentanoic acid
CID 43209722
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18248570
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 11535013
2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 19018448

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid (CID 170261624) is (4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid is CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)CCC(=O)O.
What is the InChIKey of (4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid?
The InChIKey is GNUUFJODSHQOSL-ONGXEEELSA-N. The full InChI is InChI=1S/C13H23NO4/c1-8(2)7-11(10(4)15)14-13(18)9(3)5-6-12(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,18)(H,16,17)/t9-,11-/m0/s1.
What are the key properties of (4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid?
(4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 170261624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).