3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid

C10H16N2O7 — CID 16718065

IUPAC3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid
SMILESCC(=O)OCC(N)C(=O)NC(COC(C)=O)C(=O)O
InChIInChI=1S/C10H16N2O7/c1-5(13)18-3-7(11)9(15)12-8(10(16)17)4-19-6(2)14/h7-8H,3-4,11H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyHVIGCSPVFFJADZ-UHFFFAOYSA-N
MW276.25 g/mol
LogP-1.99
Rot. Bonds7

About 3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid

3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid (PubChem CID 16718065) has the molecular formula C10H16N2O7 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid
PubChem CID16718065
Molecular FormulaC10H16N2O7
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid
SMILESCC(=O)OCC(N)C(=O)NC(COC(C)=O)C(=O)O
InChIInChI=1S/C10H16N2O7/c1-5(13)18-3-7(11)9(15)12-8(10(16)17)4-19-6(2)14/h7-8H,3-4,11H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyHVIGCSPVFFJADZ-UHFFFAOYSA-N
XLogP-1.99
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid
CID 165386940
(2S)-3-acetyloxy-2-aminopropanoic acid
CID 88545588
(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 14059342
(2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid
CID 88967378
(2R)-2-[(2-amino-3-methoxypropanoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909277
(2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 164671313
(2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid
CID 81089262
2-[(2-amino-3-methoxypropanoyl)amino]-5-methoxypentanoic acid
CID 81101732
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid
CID 81078355
(2R)-5-amino-2-[(2-amino-3-methoxypropanoyl)amino]-5-oxopentanoic acid
CID 107830338
4-[(1-acetyloxy-3-methylbutan-2-yl)amino]-3-amino-4-oxobutanoic acid
CID 75018302

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid?
The IUPAC name of 3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid (CID 16718065) is 3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid.
What is the SMILES notation for 3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid?
The canonical SMILES for 3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid is CC(=O)OCC(N)C(=O)NC(COC(C)=O)C(=O)O.
What is the InChIKey of 3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid?
The InChIKey is HVIGCSPVFFJADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O7/c1-5(13)18-3-7(11)9(15)12-8(10(16)17)4-19-6(2)14/h7-8H,3-4,11H2,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid?
3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid has a molecular weight of 276.25 g/mol, XLogP of -1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid is sourced from PubChem (CID 16718065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).