(2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid

C8H15NO4 — CID 88967378

IUPAC(2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid
SMILESCC(=O)OC[C@H](NC(C)C)C(=O)O
InChIInChI=1S/C8H15NO4/c1-5(2)9-7(8(11)12)4-13-6(3)10/h5,7,9H,4H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyXSMKSXCAMAZHTM-ZETCQYMHSA-N
MW189.21 g/mol
LogP0.00
Rot. Bonds5

About (2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid

(2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid (PubChem CID 88967378) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid
PubChem CID88967378
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid
SMILESCC(=O)OC[C@H](NC(C)C)C(=O)O
InChIInChI=1S/C8H15NO4/c1-5(2)9-7(8(11)12)4-13-6(3)10/h5,7,9H,4H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyXSMKSXCAMAZHTM-ZETCQYMHSA-N
XLogP0.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid
CID 16718065
[(2S)-3-amino-2-methyl-3-oxopropyl] acetate
CID 11205829
(2S)-3-acetyloxy-2-aminopropanoic acid
CID 88545588
2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid
CID 66274629
(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid
CID 71407923
(2S)-5-amino-2-(propan-2-ylamino)pentanoic acid
CID 18639751
4-oxo-2-(propan-2-ylamino)butanoic acid
CID 142578702
3-(2-cyclobutylethoxy)-2-(propan-2-ylamino)propanoic acid
CID 106204662
2-methylpropyl acetate;hydrate
CID 86585368
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243
2-chloropropyl acetate
CID 527885
(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of (2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid (CID 88967378) is (2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for (2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for (2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid is CC(=O)OC[C@H](NC(C)C)C(=O)O.
What is the InChIKey of (2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid?
The InChIKey is XSMKSXCAMAZHTM-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO4/c1-5(2)9-7(8(11)12)4-13-6(3)10/h5,7,9H,4H2,1-3H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid?
(2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid has a molecular weight of 189.21 g/mol, XLogP of 0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 88967378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).