methyl (2S)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate

C8H13NO5 — CID 7020795

IUPACmethyl (2S)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C8H13NO5/c1-3-4-14-8(12)9-6(5-10)7(11)13-2/h3,6,10H,1,4-5H2,2H3,(H,9,12)/t6-/m0/s1
InChIKeyXPTLNJORYQFACC-LURJTMIESA-N
MW203.19 g/mol
LogP-0.57
Rot. Bonds5

About methyl (2S)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate

methyl (2S)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 7020795) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate
PubChem CID7020795
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Namemethyl (2S)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C8H13NO5/c1-3-4-14-8(12)9-6(5-10)7(11)13-2/h3,6,10H,1,4-5H2,2H3,(H,9,12)/t6-/m0/s1
InChIKeyXPTLNJORYQFACC-LURJTMIESA-N
XLogP-0.57
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate (CID 7020795) is methyl (2S)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)N[C@@H](CO)C(=O)OC.
What is the InChIKey of methyl (2S)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is XPTLNJORYQFACC-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO5/c1-3-4-14-8(12)9-6(5-10)7(11)13-2/h3,6,10H,1,4-5H2,2H3,(H,9,12)/t6-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate?
methyl (2S)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 203.19 g/mol, XLogP of -0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 7020795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).