methyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate

C18H33NO3 — CID 56843908

IUPACmethyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate
SMILESC=CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15(2)3)18(21)22-4/h5,15-16H,1,6-14H2,2-4H3,(H,19,20)/t16-/m0/s1
InChIKeyICMAWHHKHYZNDA-INIZCTEOSA-N
MW311.47 g/mol
LogP4.00
Rot. Bonds13

About methyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate

methyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate (PubChem CID 56843908) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate
PubChem CID56843908
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Namemethyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate
SMILESC=CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15(2)3)18(21)22-4/h5,15-16H,1,6-14H2,2-4H3,(H,19,20)/t16-/m0/s1
InChIKeyICMAWHHKHYZNDA-INIZCTEOSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.00
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate (CID 56843908) is methyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate is C=CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate?
The InChIKey is ICMAWHHKHYZNDA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15(2)3)18(21)22-4/h5,15-16H,1,6-14H2,2-4H3,(H,19,20)/t16-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate?
methyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate has a molecular weight of 311.47 g/mol, XLogP of 4.00, 13 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-(undec-10-enoylamino)pentanoate is sourced from PubChem (CID 56843908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).