methyl (2S)-3-methyl-2-(pent-4-enylamino)butanoate

C11H21NO2 — CID 10219837

IUPACmethyl (2S)-3-methyl-2-(pent-4-enylamino)butanoate
SMILESC=CCCCN[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C11H21NO2/c1-5-6-7-8-12-10(9(2)3)11(13)14-4/h5,9-10,12H,1,6-8H2,2-4H3/t10-/m0/s1
InChIKeyVOLSPZGURVVUFQ-JTQLQIEISA-N
MW199.29 g/mol
LogP1.74
Rot. Bonds7

About methyl (2S)-3-methyl-2-(pent-4-enylamino)butanoate

methyl (2S)-3-methyl-2-(pent-4-enylamino)butanoate (PubChem CID 10219837) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(pent-4-enylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(pent-4-enylamino)butanoate
PubChem CID10219837
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namemethyl (2S)-3-methyl-2-(pent-4-enylamino)butanoate
SMILESC=CCCCN[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C11H21NO2/c1-5-6-7-8-12-10(9(2)3)11(13)14-4/h5,9-10,12H,1,6-8H2,2-4H3/t10-/m0/s1
InChIKeyVOLSPZGURVVUFQ-JTQLQIEISA-N
XLogP1.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-(Trifluoroacetylamino)-3-methyl-4-pentenoic acid methyl ester
CID 101171683
methyl (2R,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 134905097
methyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 134905867
methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate
CID 154721360
methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate
CID 154721601
tert-butyl (2S)-2-[[(3R)-5-methylhex-1-en-3-yl]amino]propanoate
CID 164674601
methyl (2S)-4-methyl-2-(prop-2-enylamino)pentanoate
CID 11148120
Methyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 11459073
Methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 72969851
methyl N-(2,2-difluorohept-6-en-1-yl)-L-valinate
CID 86637107
methyl (3S)-5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate
CID 87373321
methyl 5,5-difluoro-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]pent-4-enoate
CID 87373323

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(pent-4-enylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(pent-4-enylamino)butanoate (CID 10219837) is methyl (2S)-3-methyl-2-(pent-4-enylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(pent-4-enylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(pent-4-enylamino)butanoate is C=CCCCN[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(pent-4-enylamino)butanoate?
The InChIKey is VOLSPZGURVVUFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-6-7-8-12-10(9(2)3)11(13)14-4/h5,9-10,12H,1,6-8H2,2-4H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(pent-4-enylamino)butanoate?
methyl (2S)-3-methyl-2-(pent-4-enylamino)butanoate has a molecular weight of 199.29 g/mol, XLogP of 1.74, 7 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-(pent-4-enylamino)butanoate is sourced from PubChem (CID 10219837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).