3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid

C13H20N2O8 — CID 70087002

IUPAC3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid
SMILESCC(=O)NC(C(=O)NC(CC(=O)O)C(=O)COC(C)=O)C(C)O
InChIInChI=1S/C13H20N2O8/c1-6(16)12(14-7(2)17)13(22)15-9(4-11(20)21)10(19)5-23-8(3)18/h6,9,12,16H,4-5H2,1-3H3,(H,14,17)(H,15,22)(H,20,21)
InChIKeyFDGLSNONHSHQSO-UHFFFAOYSA-N
MW332.31 g/mol
LogP-2.04
Rot. Bonds9

About 3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid

3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid (PubChem CID 70087002) has the molecular formula C13H20N2O8 and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid
PubChem CID70087002
Molecular FormulaC13H20N2O8
Molecular Weight332.31 g/mol
Exact Mass332.12
IUPAC Name3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid
SMILESCC(=O)NC(C(=O)NC(CC(=O)O)C(=O)COC(C)=O)C(C)O
InChIInChI=1S/C13H20N2O8/c1-6(16)12(14-7(2)17)13(22)15-9(4-11(20)21)10(19)5-23-8(3)18/h6,9,12,16H,4-5H2,1-3H3,(H,14,17)(H,15,22)(H,20,21)
InChIKeyFDGLSNONHSHQSO-UHFFFAOYSA-N
XLogP-2.04
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-acetamido-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 70084299
5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid
CID 67577563
5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid
CID 70084468
3-acetamido-5-acetyloxy-4-oxopentanoic acid;naphthalene
CID 70085689
5-acetyloxy-3-[2-(carbamoylamino)propanoylamino]-4-oxopentanoic acid;naphthalene
CID 67578272
(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid
CID 177382432
3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene
CID 70085404
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18253212
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 19940779
(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-6-aminohexanamide
CID 138591531
3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18491096
3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18491103

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid?
The IUPAC name of 3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid (CID 70087002) is 3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid.
What is the SMILES notation for 3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid?
The canonical SMILES for 3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid is CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)COC(C)=O)C(C)O.
What is the InChIKey of 3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid?
The InChIKey is FDGLSNONHSHQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O8/c1-6(16)12(14-7(2)17)13(22)15-9(4-11(20)21)10(19)5-23-8(3)18/h6,9,12,16H,4-5H2,1-3H3,(H,14,17)(H,15,22)(H,20,21).
What are the key properties of 3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid?
3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid has a molecular weight of 332.31 g/mol, XLogP of -2.04, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid is sourced from PubChem (CID 70087002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).