ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate

C18H26N2O4 — CID 156882157

IUPACethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate
SMILESC#CCCC(=O)NCCCC[C@H](NC(=O)CCC#C)C(=O)OCC
InChIInChI=1S/C18H26N2O4/c1-4-7-12-16(21)19-14-10-9-11-15(18(23)24-6-3)20-17(22)13-8-5-2/h1-2,15H,6-14H2,3H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyWYMFGJQWZCJMNT-HNNXBMFYSA-N
MW334.42 g/mol
LogP1.15
Rot. Bonds12

About ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate

ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate (PubChem CID 156882157) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate.

Molecular Properties

Compound Nameethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate
PubChem CID156882157
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nameethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate
SMILESC#CCCC(=O)NCCCC[C@H](NC(=O)CCC#C)C(=O)OCC
InChIInChI=1S/C18H26N2O4/c1-4-7-12-16(21)19-14-10-9-11-15(18(23)24-6-3)20-17(22)13-8-5-2/h1-2,15H,6-14H2,3H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyWYMFGJQWZCJMNT-HNNXBMFYSA-N
XLogP1.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate
CID 89168043
ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate
CID 166678358
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate
CID 59070658
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid
CID 86663654
ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate
CID 102223387
ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate
CID 101228816
ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate
CID 101228808
(2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid
CID 178180103
(Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid
CID 59117599
ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate
CID 146283387

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate?
The IUPAC name of ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate (CID 156882157) is ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate.
What is the SMILES notation for ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate?
The canonical SMILES for ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate is C#CCCC(=O)NCCCC[C@H](NC(=O)CCC#C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate?
The InChIKey is WYMFGJQWZCJMNT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-4-7-12-16(21)19-14-10-9-11-15(18(23)24-6-3)20-17(22)13-8-5-2/h1-2,15H,6-14H2,3H3,(H,19,21)(H,20,22)/t15-/m0/s1.
What are the key properties of ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate?
ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate has a molecular weight of 334.42 g/mol, XLogP of 1.15, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate is sourced from PubChem (CID 156882157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).