(2R)-2-acetamido-3-but-3-enoxypropanoic acid

C9H15NO4 — CID 46900123

IUPAC(2R)-2-acetamido-3-but-3-enoxypropanoic acid
SMILESC=CCCOC[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C9H15NO4/c1-3-4-5-14-6-8(9(12)13)10-7(2)11/h3,8H,1,4-6H2,2H3,(H,10,11)(H,12,13)/t8-/m1/s1
InChIKeySQZSGCFJWUDCQY-MRVPVSSYSA-N
MW201.22 g/mol
LogP0.17
Rot. Bonds7

About (2R)-2-acetamido-3-but-3-enoxypropanoic acid

(2R)-2-acetamido-3-but-3-enoxypropanoic acid (PubChem CID 46900123) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (2R)-2-acetamido-3-but-3-enoxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-but-3-enoxypropanoic acid
PubChem CID46900123
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(2R)-2-acetamido-3-but-3-enoxypropanoic acid
SMILESC=CCCOC[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C9H15NO4/c1-3-4-5-14-6-8(9(12)13)10-7(2)11/h3,8H,1,4-6H2,2H3,(H,10,11)(H,12,13)/t8-/m1/s1
InChIKeySQZSGCFJWUDCQY-MRVPVSSYSA-N
XLogP0.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-(2-but-3-enoxyethylamino)propanoic acid
CID 106402035
2-acetamido-3-(4-methylpentoxy)propanoic acid
CID 65443172
(2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid
CID 146471608
methyl (2R)-3-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124706060
2-acetamido-3-(4-methylpentan-2-yloxy)propanoic acid
CID 65442972
2-acetamido-3-(difluoromethoxy)propanoic acid
CID 76559628
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818
2-acetamido-3-(2-prop-2-enylphenoxy)propanoic acid
CID 65442202
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid
CID 106405069
(2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 106404798
2-acetamido-3-(piperidin-4-ylmethoxy)propanoic acid
CID 83213226

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-but-3-enoxypropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-but-3-enoxypropanoic acid (CID 46900123) is (2R)-2-acetamido-3-but-3-enoxypropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-but-3-enoxypropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-but-3-enoxypropanoic acid is C=CCCOC[C@@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-but-3-enoxypropanoic acid?
The InChIKey is SQZSGCFJWUDCQY-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-4-5-14-6-8(9(12)13)10-7(2)11/h3,8H,1,4-6H2,2H3,(H,10,11)(H,12,13)/t8-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-but-3-enoxypropanoic acid?
(2R)-2-acetamido-3-but-3-enoxypropanoic acid has a molecular weight of 201.22 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-but-3-enoxypropanoic acid is sourced from PubChem (CID 46900123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).