methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate

C13H23NO3 — CID 87461138

IUPACmethyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate
SMILESC=CC[C@H](NC(=O)C(C)CCCC)C(=O)OC
InChIInChI=1S/C13H23NO3/c1-5-7-9-10(3)12(15)14-11(8-6-2)13(16)17-4/h6,10-11H,2,5,7-9H2,1,3-4H3,(H,14,15)/t10?,11-/m0/s1
InChIKeyXDLQFHFQGQAIOW-DTIOYNMSSA-N
MW241.33 g/mol
LogP2.05
Rot. Bonds8

About methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate

methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate (PubChem CID 87461138) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate
PubChem CID87461138
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate
SMILESC=CC[C@H](NC(=O)C(C)CCCC)C(=O)OC
InChIInChI=1S/C13H23NO3/c1-5-7-9-10(3)12(15)14-11(8-6-2)13(16)17-4/h6,10-11H,2,5,7-9H2,1,3-4H3,(H,14,15)/t10?,11-/m0/s1
InChIKeyXDLQFHFQGQAIOW-DTIOYNMSSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid
CID 87460969
methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate
CID 59054765
methyl 2-(prop-2-enylamino)hexanoate
CID 62353105
methyl 2-(pentylamino)pent-4-enoate
CID 135182519
2-methyl-N-propan-2-ylhexanamide
CID 19752015
heptyl 2-(methoxycarbonylamino)pent-4-enoate
CID 91713240
methyl 2-(2,2-dimethylhydrazinyl)hexanoate
CID 103260976
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate
CID 90161899
methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate
CID 104685550
pentyl 2-(hexoxycarbonylamino)pent-4-enoate
CID 91691970
pentyl 2-(octoxycarbonylamino)pent-4-enoate
CID 91736081
N-(1,3-dihydroxypropan-2-yl)-2-methylhexanamide
CID 154697432

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate?
The IUPAC name of methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate (CID 87461138) is methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate?
The canonical SMILES for methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate is C=CC[C@H](NC(=O)C(C)CCCC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate?
The InChIKey is XDLQFHFQGQAIOW-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-7-9-10(3)12(15)14-11(8-6-2)13(16)17-4/h6,10-11H,2,5,7-9H2,1,3-4H3,(H,14,15)/t10?,11-/m0/s1.
What are the key properties of methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate?
methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate has a molecular weight of 241.33 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate is sourced from PubChem (CID 87461138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).