methyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate

C8H13NO4 — CID 135040396

IUPACmethyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate
SMILESC=CCC(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-3-4-7(11)9-6(5-10)8(12)13-2/h3,6,10H,1,4-5H2,2H3,(H,9,11)/t6-/m0/s1
InChIKeyYKOTXLABDNRABB-LURJTMIESA-N
MW187.19 g/mol
LogP-0.79
Rot. Bonds5

About methyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate

methyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate (PubChem CID 135040396) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate
PubChem CID135040396
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate
SMILESC=CCC(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-3-4-7(11)9-6(5-10)8(12)13-2/h3,6,10H,1,4-5H2,2H3,(H,9,11)/t6-/m0/s1
InChIKeyYKOTXLABDNRABB-LURJTMIESA-N
XLogP-0.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-acryloyl serine methyl ester
CID 10844941
methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate
CID 16758352
Allyloxycarbonyl-L-serine methyl ester
CID 7020795
methyl (2S)-3-hydroxy-2-[[(3R)-3-methoxypent-4-enoyl]amino]propanoate
CID 134967472
3-Methoxy-2-(prop-2-enoylamino)propanoic acid
CID 17882647
(E)-2-acetamido-4-(2-aminoethoxy)but-3-enoic acid
CID 20305100
Methyl 3-hydroxy-2-(propanoylamino)propanoate
CID 43407034
Methyl 3-hydroxy-2-(prop-2-enoylamino)propanoate
CID 43616596
2-Acetamido-4-(2-aminoethoxy)but-3-enoic acid
CID 53738638
(2S)-2-(but-3-enoylamino)-3-hydroxypropanoic acid
CID 62678892
2-(But-3-enoylamino)-3-hydroxypropanoic acid
CID 62684165
Methyl 3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate
CID 64282185

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate (CID 135040396) is methyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate is C=CCC(=O)N[C@@H](CO)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate?
The InChIKey is YKOTXLABDNRABB-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-4-7(11)9-6(5-10)8(12)13-2/h3,6,10H,1,4-5H2,2H3,(H,9,11)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate?
methyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate has a molecular weight of 187.19 g/mol, XLogP of -0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(but-3-enoylamino)-3-hydroxypropanoate is sourced from PubChem (CID 135040396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).