methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate

C9H17NO2 — CID 10313308

IUPACmethyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate
SMILESC=CCN[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C9H17NO2/c1-5-6-10-8(7(2)3)9(11)12-4/h5,7-8,10H,1,6H2,2-4H3/t8-/m0/s1
InChIKeyVSGYOLZBLTWHCG-QMMMGPOBSA-N
MW171.24 g/mol
LogP0.96
Rot. Bonds5

About methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate

methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate (PubChem CID 10313308) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate
PubChem CID10313308
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate
SMILESC=CCN[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C9H17NO2/c1-5-6-10-8(7(2)3)9(11)12-4/h5,7-8,10H,1,6H2,2-4H3/t8-/m0/s1
InChIKeyVSGYOLZBLTWHCG-QMMMGPOBSA-N
XLogP0.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-2-(prop-2-enylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate (CID 10313308) is methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate is C=CCN[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate?
The InChIKey is VSGYOLZBLTWHCG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-6-10-8(7(2)3)9(11)12-4/h5,7-8,10H,1,6H2,2-4H3/t8-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate?
methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate has a molecular weight of 171.24 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(prop-2-enylamino)butanoate is sourced from PubChem (CID 10313308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).