methyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate

C16H27NO3 — CID 135200384

IUPACmethyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate
SMILESC#C[C@H](CC(=O)OC)NC(=O)C(C)CCCCCCC
InChIInChI=1S/C16H27NO3/c1-5-7-8-9-10-11-13(3)16(19)17-14(6-2)12-15(18)20-4/h2,13-14H,5,7-12H2,1,3-4H3,(H,17,19)/t13?,14-/m1/s1
InChIKeyJMLUWNUBECTSKP-ARLHGKGLSA-N
MW281.40 g/mol
LogP2.66
Rot. Bonds10

About methyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate

methyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate (PubChem CID 135200384) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is methyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate
PubChem CID135200384
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Namemethyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate
SMILESC#C[C@H](CC(=O)OC)NC(=O)C(C)CCCCCCC
InChIInChI=1S/C16H27NO3/c1-5-7-8-9-10-11-13(3)16(19)17-14(6-2)12-15(18)20-4/h2,13-14H,5,7-12H2,1,3-4H3,(H,17,19)/t13?,14-/m1/s1
InChIKeyJMLUWNUBECTSKP-ARLHGKGLSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpentanoylamino)pent-4-ynoic acid
CID 138583566
methyl 3-methylnonadecanoate
CID 71374081
methyl (4R)-4-methyl-3-oxotetradecanoate
CID 129409273
2-(2-methylundecanoylamino)propanoic acid
CID 89211024
methyl 3,6-dimethyltetracosanoate
CID 568165
methyl (3S)-3-aminotetradecanoate
CID 162514819
methyl 3,5-dimethyldodecanoate
CID 56935975
N-hex-1-yn-3-yl-2-methoxypropanamide
CID 103528920
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
[carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium
CID 19045049

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate?
The IUPAC name of methyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate (CID 135200384) is methyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate.
What is the SMILES notation for methyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate?
The canonical SMILES for methyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate is C#C[C@H](CC(=O)OC)NC(=O)C(C)CCCCCCC.
What is the InChIKey of methyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate?
The InChIKey is JMLUWNUBECTSKP-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-7-8-9-10-11-13(3)16(19)17-14(6-2)12-15(18)20-4/h2,13-14H,5,7-12H2,1,3-4H3,(H,17,19)/t13?,14-/m1/s1.
What are the key properties of methyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate?
methyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate has a molecular weight of 281.40 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate is sourced from PubChem (CID 135200384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).