(2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid

C11H16N2O5 — CID 169409392

IUPAC(2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid
SMILESCC#CC[C@@](N)(C(=O)O)C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C11H16N2O5/c1-2-3-6-11(13,10(17)18)8(14)5-4-7(12)9(15)16/h7H,4-6,12-13H2,1H3,(H,15,16)(H,17,18)/t7-,11-/m0/s1
InChIKeyLEQASKRNMKVODG-CPCISQLKSA-N
MW256.26 g/mol
LogP-1.06
Rot. Bonds7

About (2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid

(2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid (PubChem CID 169409392) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is (2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid.

Molecular Properties

Compound Name(2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid
PubChem CID169409392
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name(2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid
SMILESCC#CC[C@@](N)(C(=O)O)C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C11H16N2O5/c1-2-3-6-11(13,10(17)18)8(14)5-4-7(12)9(15)16/h7H,4-6,12-13H2,1H3,(H,15,16)(H,17,18)/t7-,11-/m0/s1
InChIKeyLEQASKRNMKVODG-CPCISQLKSA-N
XLogP-1.06
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,8-diamino-5-oxooctane-1,4,8-tricarboxylic acid
CID 19389848
(6S)-2,6-diamino-2-[2-(2-amino-2-carboxyethyl)selanylethyl]-3-oxoheptanedioic acid
CID 21125605
2,6-diamino-6-methyl-5,7-dioxoheptanoic acid
CID 173288800
2-amino-6,6-dimethyl-5-oxooctanoic acid
CID 126684386
2-amino-2-but-2-ynylpropanediamide
CID 62705425
(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid
CID 163193438
2-aminohept-5-enoic acid
CID 54178727
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
sodium;acetonitrile;(2S)-2-aminopentanedioic acid;hydride
CID 175518131
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-amino-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 6993184

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid?
The IUPAC name of (2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid (CID 169409392) is (2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid.
What is the SMILES notation for (2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid?
The canonical SMILES for (2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid is CC#CC[C@@](N)(C(=O)O)C(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid?
The InChIKey is LEQASKRNMKVODG-CPCISQLKSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-2-3-6-11(13,10(17)18)8(14)5-4-7(12)9(15)16/h7H,4-6,12-13H2,1H3,(H,15,16)(H,17,18)/t7-,11-/m0/s1.
What are the key properties of (2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid?
(2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid has a molecular weight of 256.26 g/mol, XLogP of -1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid is sourced from PubChem (CID 169409392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).