(2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid

C12H19NO4 — CID 157415496

IUPAC(2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid
SMILESC#CCCCC(=O)OCCCC[C@H](N)C(=O)O
InChIInChI=1S/C12H19NO4/c1-2-3-4-8-11(14)17-9-6-5-7-10(13)12(15)16/h1,10H,3-9,13H2,(H,15,16)/t10-/m0/s1
InChIKeyPMKDOVQOCDTZOL-JTQLQIEISA-N
MW241.29 g/mol
LogP0.92
Rot. Bonds9

About (2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid

(2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid (PubChem CID 157415496) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid
PubChem CID157415496
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid
SMILESC#CCCCC(=O)OCCCC[C@H](N)C(=O)O
InChIInChI=1S/C12H19NO4/c1-2-3-4-8-11(14)17-9-6-5-7-10(13)12(15)16/h1,10H,3-9,13H2,(H,15,16)/t10-/m0/s1
InChIKeyPMKDOVQOCDTZOL-JTQLQIEISA-N
XLogP0.92
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.92
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

(2R)-2-aminooct-7-ynoic acid
CID 87403836
3-cyanopropyl hex-5-ynoate
CID 88551211
2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid
CID 177255160
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
2-(hex-5-ynoyloxymethyl)-3-methoxypropanoic acid
CID 174359628
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
[3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate
CID 175842945
(2S)-2-amino-7-methoxy-7-oxoheptanoic acid
CID 10679200
(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
CID 172797569
dipotassium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175019891
sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride
CID 175297961
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid (CID 157415496) is (2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid is C#CCCCC(=O)OCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid?
The InChIKey is PMKDOVQOCDTZOL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-3-4-8-11(14)17-9-6-5-7-10(13)12(15)16/h1,10H,3-9,13H2,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid?
(2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid is sourced from PubChem (CID 157415496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).