(2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid

C7H11NO4 — CID 62678892

IUPAC(2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid
SMILESC=CCC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C7H11NO4/c1-2-3-6(10)8-5(4-9)7(11)12/h2,5,9H,1,3-4H2,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKeyKJUHNTXMAARHFB-YFKPBYRVSA-N
MW173.17 g/mol
LogP-0.88
Rot. Bonds5

About (2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid

(2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid (PubChem CID 62678892) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid
PubChem CID62678892
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid
SMILESC=CCC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C7H11NO4/c1-2-3-6(10)8-5(4-9)7(11)12/h2,5,9H,1,3-4H2,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKeyKJUHNTXMAARHFB-YFKPBYRVSA-N
XLogP-0.88
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-hydroxy-2-(3-hydroxypropanoylamino)propanoic acid
CID 117755774
N-Acryloyl-L-serine
CID 28173751
N-propionyl-d-serine
CID 129660923
methyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate
CID 135040396
3-Hydroxy-2-(prop-2-enoylamino)propanoic acid
CID 10176248
3-Hydroxy-2-(propanoylamino)propanoic acid
CID 11845678
(2R)-3-hydroxy-2-(propanoylamino)propanoic acid
CID 25791060
(2S)-3-hydroxy-2-(propanoylamino)propanoic acid
CID 30052186
2-(But-3-enoylamino)-3-hydroxypropanoic acid
CID 62684165
3-Methoxy-2-(pent-4-enoylamino)propanoic acid
CID 81077622
3-Hydroxy-2-(prop-2-enylamino)propanoic acid
CID 83694391
(2S)-3-hydroxy-2-(prop-2-enylamino)propanoic acid
CID 87365839

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid (CID 62678892) is (2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid is C=CCC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid?
The InChIKey is KJUHNTXMAARHFB-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO4/c1-2-3-6(10)8-5(4-9)7(11)12/h2,5,9H,1,3-4H2,(H,8,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid?
(2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid has a molecular weight of 173.17 g/mol, XLogP of -0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 62678892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).