5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid

C9H13NO7 — CID 70084468

IUPAC5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid
SMILESCOC(=O)NC(CC(=O)O)C(=O)COC(C)=O
InChIInChI=1S/C9H13NO7/c1-5(11)17-4-7(12)6(3-8(13)14)10-9(15)16-2/h6H,3-4H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyDUBDXKPMQDOJRN-UHFFFAOYSA-N
MW247.20 g/mol
LogP-0.68
Rot. Bonds6

About 5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid

5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid (PubChem CID 70084468) has the molecular formula C9H13NO7 and a molecular weight of 247.20 g/mol. Its IUPAC name is 5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid.

Molecular Properties

Compound Name5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid
PubChem CID70084468
Molecular FormulaC9H13NO7
Molecular Weight247.20 g/mol
Exact Mass247.07
IUPAC Name5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid
SMILESCOC(=O)NC(CC(=O)O)C(=O)COC(C)=O
InChIInChI=1S/C9H13NO7/c1-5(11)17-4-7(12)6(3-8(13)14)10-9(15)16-2/h6H,3-4H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyDUBDXKPMQDOJRN-UHFFFAOYSA-N
XLogP-0.68
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
3-acetamido-5-acetyloxy-4-oxopentanoic acid;naphthalene
CID 70085689
3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid
CID 70087002
5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid
CID 67577563
5-acetyloxy-3-[(2-carbamoylcyclopentanecarbonyl)amino]-4-oxopentanoic acid
CID 70083722
5-acetyloxy-3-[2-(carbamoylamino)propanoylamino]-4-oxopentanoic acid;naphthalene
CID 67578272
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-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene
CID 70087109
5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid
CID 70086489
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854749
5-acetyloxy-3-[(2-carbamoylcyclopentanecarbonyl)amino]-4-oxopentanoic acid;naphthalene
CID 70083721

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid?
The IUPAC name of 5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid (CID 70084468) is 5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid.
What is the SMILES notation for 5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid?
The canonical SMILES for 5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid is COC(=O)NC(CC(=O)O)C(=O)COC(C)=O.
What is the InChIKey of 5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid?
The InChIKey is DUBDXKPMQDOJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO7/c1-5(11)17-4-7(12)6(3-8(13)14)10-9(15)16-2/h6H,3-4H2,1-2H3,(H,10,15)(H,13,14).
What are the key properties of 5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid?
5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid has a molecular weight of 247.20 g/mol, XLogP of -0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid is sourced from PubChem (CID 70084468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).