(2S)-2-amino-6-[[(2R,3S)-3-ethynyloxolane-2-carbonyl]amino]hexanoic acid

C13H20N2O4 — CID 89404764

IUPAC(2S)-2-amino-6-[[(2R,3S)-3-ethynyloxolane-2-carbonyl]amino]hexanoic acid
SMILESC#C[C@@H]1CCO[C@H]1C(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-2-9-6-8-19-11(9)12(16)15-7-4-3-5-10(14)13(17)18/h1,9-11H,3-8,14H2,(H,15,16)(H,17,18)/t9-,10+,11-/m1/s1
InChIKeyBNBHKQLOTUTYDB-OUAUKWLOSA-N
MW268.31 g/mol
LogP-0.28
Rot. Bonds7

About (2S)-2-amino-6-[[(2R,3S)-3-ethynyloxolane-2-carbonyl]amino]hexanoic acid

(2S)-2-amino-6-[[(2R,3S)-3-ethynyloxolane-2-carbonyl]amino]hexanoic acid (PubChem CID 89404764) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(2R,3S)-3-ethynyloxolane-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(2R,3S)-3-ethynyloxolane-2-carbonyl]amino]hexanoic acid
PubChem CID89404764
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(2S)-2-amino-6-[[(2R,3S)-3-ethynyloxolane-2-carbonyl]amino]hexanoic acid
SMILESC#C[C@@H]1CCO[C@H]1C(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-2-9-6-8-19-11(9)12(16)15-7-4-3-5-10(14)13(17)18/h1,9-11H,3-8,14H2,(H,15,16)(H,17,18)/t9-,10+,11-/m1/s1
InChIKeyBNBHKQLOTUTYDB-OUAUKWLOSA-N
XLogP-0.28
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(2R,3S)-3-ethynyloxolane-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(2R,3S)-3-ethynyloxolane-2-carbonyl]amino]hexanoic acid (CID 89404764) is (2S)-2-amino-6-[[(2R,3S)-3-ethynyloxolane-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(2R,3S)-3-ethynyloxolane-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(2R,3S)-3-ethynyloxolane-2-carbonyl]amino]hexanoic acid is C#C[C@@H]1CCO[C@H]1C(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(2R,3S)-3-ethynyloxolane-2-carbonyl]amino]hexanoic acid?
The InChIKey is BNBHKQLOTUTYDB-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-2-9-6-8-19-11(9)12(16)15-7-4-3-5-10(14)13(17)18/h1,9-11H,3-8,14H2,(H,15,16)(H,17,18)/t9-,10+,11-/m1/s1.
What are the key properties of (2S)-2-amino-6-[[(2R,3S)-3-ethynyloxolane-2-carbonyl]amino]hexanoic acid?
(2S)-2-amino-6-[[(2R,3S)-3-ethynyloxolane-2-carbonyl]amino]hexanoic acid has a molecular weight of 268.31 g/mol, XLogP of -0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(2R,3S)-3-ethynyloxolane-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 89404764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).