2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid

C14H18N2O6 — CID 90390791

IUPAC2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid
SMILESC#CCOC(=O)NCCCCC(NC(=O)OCC#C)C(=O)O
InChIInChI=1S/C14H18N2O6/c1-3-9-21-13(19)15-8-6-5-7-11(12(17)18)16-14(20)22-10-4-2/h1-2,11H,5-10H2,(H,15,19)(H,16,20)(H,17,18)
InChIKeyFFUQTDBGNGTEPV-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.33
Rot. Bonds9

About 2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid

2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid (PubChem CID 90390791) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid
PubChem CID90390791
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid
SMILESC#CCOC(=O)NCCCCC(NC(=O)OCC#C)C(=O)O
InChIInChI=1S/C14H18N2O6/c1-3-9-21-13(19)15-8-6-5-7-11(12(17)18)16-14(20)22-10-4-2/h1-2,11H,5-10H2,(H,15,19)(H,16,20)(H,17,18)
InChIKeyFFUQTDBGNGTEPV-UHFFFAOYSA-N
XLogP0.33
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;prop-2-yn-1-ol;prop-2-ynyl 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 159163221
(2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid
CID 146286791
2,6-bis(2-hydroxyethoxycarbonylamino)hexanoic acid
CID 177147686
5-(prop-2-ynoxycarbonylamino)pentanoic acid
CID 144787697
(2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid
CID 54140960
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
prop-2-ynyl N-[6-(methylamino)hexyl]carbamate
CID 145294599
2,6-bis(3-azidopropoxycarbonylamino)hexanoic acid
CID 90390462
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid
CID 86663654
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid?
The IUPAC name of 2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid (CID 90390791) is 2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid?
The canonical SMILES for 2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid is C#CCOC(=O)NCCCCC(NC(=O)OCC#C)C(=O)O.
What is the InChIKey of 2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid?
The InChIKey is FFUQTDBGNGTEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-3-9-21-13(19)15-8-6-5-7-11(12(17)18)16-14(20)22-10-4-2/h1-2,11H,5-10H2,(H,15,19)(H,16,20)(H,17,18).
What are the key properties of 2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid?
2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid has a molecular weight of 310.31 g/mol, XLogP of 0.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 90390791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).