(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid

C7H11NO5 — CID 14218610

IUPAC(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid
SMILESCC(=O)CC(=O)OC[C@H](N)C(=O)O
InChIInChI=1S/C7H11NO5/c1-4(9)2-6(10)13-3-5(8)7(11)12/h5H,2-3,8H2,1H3,(H,11,12)/t5-/m0/s1
InChIKeyAZYYWSKDJKNFMX-YFKPBYRVSA-N
MW189.17 g/mol
LogP-1.08
Rot. Bonds5

About (2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid

(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid (PubChem CID 14218610) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid
PubChem CID14218610
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid
SMILESCC(=O)CC(=O)OC[C@H](N)C(=O)O
InChIInChI=1S/C7H11NO5/c1-4(9)2-6(10)13-3-5(8)7(11)12/h5H,2-3,8H2,1H3,(H,11,12)/t5-/m0/s1
InChIKeyAZYYWSKDJKNFMX-YFKPBYRVSA-N
XLogP-1.08
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-propanoyloxypropanoic acid
CID 56621340
(2S)-3-acetyloxy-2-aminopropanoic acid
CID 88545588
(2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid
CID 174779191
(2S)-2-amino-3-(2-hydroxyacetyl)oxypropanoic acid
CID 45122522
(2S)-2-amino-3-[(3R)-3-amino-3-hydroxypropanoyl]oxypropanoic acid
CID 91534703
2-[(2S)-2-amino-2-carboxyethoxy]-2-oxoethanediazonium
CID 44563367
2,2-dimethoxyethyl 3-oxobutanoate
CID 158140754
(2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate
CID 118077612
(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 24812035
[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate
CID 166042040
2-amino-3-(2-aminoacetyl)oxypropanoic acid;sulfo hydrogen sulfate
CID 158750704
(2S)-2-amino-3-octadecanoyloxypropanoic acid
CID 140580797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid (CID 14218610) is (2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid is CC(=O)CC(=O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid?
The InChIKey is AZYYWSKDJKNFMX-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO5/c1-4(9)2-6(10)13-3-5(8)7(11)12/h5H,2-3,8H2,1H3,(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid?
(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid has a molecular weight of 189.17 g/mol, XLogP of -1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid is sourced from PubChem (CID 14218610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).