ethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate

C9H15NO4 — CID 140606099

IUPACethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)C=C(C)O
InChIInChI=1S/C9H15NO4/c1-4-14-9(13)7(3)10-8(12)5-6(2)11/h5,7,11H,4H2,1-3H3,(H,10,12)/t7-/m0/s1
InChIKeyIFAKRXISBRRJEQ-ZETCQYMHSA-N
MW201.22 g/mol
LogP0.52
Rot. Bonds4

About ethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate

ethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate (PubChem CID 140606099) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate
PubChem CID140606099
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)C=C(C)O
InChIInChI=1S/C9H15NO4/c1-4-14-9(13)7(3)10-8(12)5-6(2)11/h5,7,11H,4H2,1-3H3,(H,10,12)/t7-/m0/s1
InChIKeyIFAKRXISBRRJEQ-ZETCQYMHSA-N
XLogP0.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
ethyl (2S)-2-acetamidopropanoate
CID 11805045
ethyl 2-(2-methylprop-2-enoylamino)propanoate
CID 86135895
ethyl 2-(carbamothioylamino)propanoate
CID 61498979
ethyl 3-hydroxybut-2-enoate
CID 54692957
3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid
CID 61498801
ethyl 2-[(2-amino-2-methylpropanoyl)amino]propanoate
CID 61498902
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
ethyl 2-(3-aminopropanoylamino)propanoate
CID 61499067
ethyl 2-(5-aminohexanoylamino)propanoate
CID 82851561
ethyl 2-(2-chloropropanoylcarbamoylamino)propanoate
CID 61498837
ethyl (2S)-2-(propan-2-ylamino)propanoate
CID 45086712

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate?
The IUPAC name of ethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate (CID 140606099) is ethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate.
What is the SMILES notation for ethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate?
The canonical SMILES for ethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate is CCOC(=O)[C@H](C)NC(=O)C=C(C)O.
What is the InChIKey of ethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate?
The InChIKey is IFAKRXISBRRJEQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-14-9(13)7(3)10-8(12)5-6(2)11/h5,7,11H,4H2,1-3H3,(H,10,12)/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate?
ethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate has a molecular weight of 201.22 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3-hydroxybut-2-enoylamino)propanoate is sourced from PubChem (CID 140606099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).