2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid

C10H16N2O4 — CID 177255023

IUPAC2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid
SMILESC#CCOC(=O)C(N)(CCCCN)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-2-7-16-9(15)10(12,8(13)14)5-3-4-6-11/h1H,3-7,11-12H2,(H,13,14)
InChIKeyUXEAOQMHLXORFN-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.93
Rot. Bonds7

About 2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid

2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid (PubChem CID 177255023) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid.

Molecular Properties

Compound Name2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid
PubChem CID177255023
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid
SMILESC#CCOC(=O)C(N)(CCCCN)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-2-7-16-9(15)10(12,8(13)14)5-3-4-6-11/h1H,3-7,11-12H2,(H,13,14)
InChIKeyUXEAOQMHLXORFN-UHFFFAOYSA-N
XLogP-0.93
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-diamino-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 19969154
(2R)-2-acetyl-2,6-diaminohexanoic acid
CID 22853479
(2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid
CID 141461632
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
(2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid
CID 18393057
ditert-butyl 2-amino-2-(9-aminononyl)propanedioate
CID 91092434
bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate
CID 175518550
2,5-diamino-2-phenoxycarbonylpentanoic acid
CID 139650868
2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid
CID 22044528
2,6-diamino-2-methylhexanoic acid
CID 3017540
bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate
CID 130209955
prop-2-ynyl 2,2-dichloropropanoate
CID 131201308

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid?
The IUPAC name of 2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid (CID 177255023) is 2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid.
What is the SMILES notation for 2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid?
The canonical SMILES for 2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid is C#CCOC(=O)C(N)(CCCCN)C(=O)O.
What is the InChIKey of 2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid?
The InChIKey is UXEAOQMHLXORFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-2-7-16-9(15)10(12,8(13)14)5-3-4-6-11/h1H,3-7,11-12H2,(H,13,14).
What are the key properties of 2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid?
2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-2-prop-2-ynoxycarbonylhexanoic acid is sourced from PubChem (CID 177255023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).