methyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate

C20H35NO3 — CID 134887106

IUPACmethyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate
SMILESC=CCCCCC(CCCC=C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C20H35NO3/c1-6-8-10-12-14-17(13-11-9-7-2)19(22)21-18(15-16(3)4)20(23)24-5/h6-7,16-18H,1-2,8-15H2,3-5H3,(H,21,22)/t17?,18-/m0/s1
InChIKeyKDSUFXSEQOAHCG-ZVAWYAOSSA-N
MW337.50 g/mol
LogP4.41
Rot. Bonds14

About methyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate

methyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate (PubChem CID 134887106) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate
PubChem CID134887106
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Namemethyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate
SMILESC=CCCCCC(CCCC=C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C20H35NO3/c1-6-8-10-12-14-17(13-11-9-7-2)19(22)21-18(15-16(3)4)20(23)24-5/h6-7,16-18H,1-2,8-15H2,3-5H3,(H,21,22)/t17?,18-/m0/s1
InChIKeyKDSUFXSEQOAHCG-ZVAWYAOSSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.41
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'}

Analyze methyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate (CID 134887106) is methyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate is C=CCCCCC(CCCC=C)C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate?
The InChIKey is KDSUFXSEQOAHCG-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H35NO3/c1-6-8-10-12-14-17(13-11-9-7-2)19(22)21-18(15-16(3)4)20(23)24-5/h6-7,16-18H,1-2,8-15H2,3-5H3,(H,21,22)/t17?,18-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate?
methyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate has a molecular weight of 337.50 g/mol, XLogP of 4.41, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-(2-pent-4-enyloct-7-enoylamino)pentanoate is sourced from PubChem (CID 134887106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).