methyl (2S)-2-(2-propylpent-2-enoylamino)propanoate

C12H21NO3 — CID 54573224

IUPACmethyl (2S)-2-(2-propylpent-2-enoylamino)propanoate
SMILESCCC=C(CCC)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C12H21NO3/c1-5-7-10(8-6-2)11(14)13-9(3)12(15)16-4/h7,9H,5-6,8H2,1-4H3,(H,13,14)/t9-/m0/s1
InChIKeyZYTZURDVPSSPMX-VIFPVBQESA-N
MW227.30 g/mol
LogP1.80
Rot. Bonds6

About methyl (2S)-2-(2-propylpent-2-enoylamino)propanoate

methyl (2S)-2-(2-propylpent-2-enoylamino)propanoate (PubChem CID 54573224) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl (2S)-2-(2-propylpent-2-enoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-propylpent-2-enoylamino)propanoate
PubChem CID54573224
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl (2S)-2-(2-propylpent-2-enoylamino)propanoate
SMILESCCC=C(CCC)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C12H21NO3/c1-5-7-10(8-6-2)11(14)13-9(3)12(15)16-4/h7,9H,5-6,8H2,1-4H3,(H,13,14)/t9-/m0/s1
InChIKeyZYTZURDVPSSPMX-VIFPVBQESA-N
XLogP1.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-propylpent-2-enoylamino)propanoate?
The IUPAC name of methyl (2S)-2-(2-propylpent-2-enoylamino)propanoate (CID 54573224) is methyl (2S)-2-(2-propylpent-2-enoylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(2-propylpent-2-enoylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(2-propylpent-2-enoylamino)propanoate is CCC=C(CCC)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(2-propylpent-2-enoylamino)propanoate?
The InChIKey is ZYTZURDVPSSPMX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-7-10(8-6-2)11(14)13-9(3)12(15)16-4/h7,9H,5-6,8H2,1-4H3,(H,13,14)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(2-propylpent-2-enoylamino)propanoate?
methyl (2S)-2-(2-propylpent-2-enoylamino)propanoate has a molecular weight of 227.30 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-propylpent-2-enoylamino)propanoate is sourced from PubChem (CID 54573224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).