(2S)-2,6-diamino-5,6-dioxohexanoic acid

C6H10N2O4 — CID 54015082

IUPAC(2S)-2,6-diamino-5,6-dioxohexanoic acid
SMILESNC(=O)C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C6H10N2O4/c7-3(6(11)12)1-2-4(9)5(8)10/h3H,1-2,7H2,(H2,8,10)(H,11,12)/t3-/m0/s1
InChIKeyKVBIYVVSEMYGPF-VKHMYHEASA-N
MW174.16 g/mol
LogP-1.77
Rot. Bonds5

About (2S)-2,6-diamino-5,6-dioxohexanoic acid

(2S)-2,6-diamino-5,6-dioxohexanoic acid (PubChem CID 54015082) has the molecular formula C6H10N2O4 and a molecular weight of 174.16 g/mol. Its IUPAC name is (2S)-2,6-diamino-5,6-dioxohexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-diamino-5,6-dioxohexanoic acid
PubChem CID54015082
Molecular FormulaC6H10N2O4
Molecular Weight174.16 g/mol
Exact Mass174.06
IUPAC Name(2S)-2,6-diamino-5,6-dioxohexanoic acid
SMILESNC(=O)C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C6H10N2O4/c7-3(6(11)12)1-2-4(9)5(8)10/h3H,1-2,7H2,(H2,8,10)(H,11,12)/t3-/m0/s1
InChIKeyKVBIYVVSEMYGPF-VKHMYHEASA-N
XLogP-1.77
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(15N)(azanyl)-5-oxopentanoic acid
CID 87103617
(2S)-2,5-diamino-5-oxo(413C)pentanoic acid
CID 71309916
2,5-diamino-5-oxopentanoic acid
CID 738
aluminum 2,5-diamino-5-oxopentanoic acid
CID 20532187
2,5-diamino-5-oxopentanoic acid;dihydrochloride
CID 174895279
2,5-diamino-5-oxopentanoic acid;dihydrate
CID 174966770
(2S)-2,5-diamino-5-oxopentanoic acid;gold
CID 87376233
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(2S)-2,5-diamino-5-oxopentanoic acid;sulfanol
CID 174328641
2,5-diamino-5-oxopentanoic acid;oxalic acid
CID 22114581
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-5,6-dioxohexanoic acid?
The IUPAC name of (2S)-2,6-diamino-5,6-dioxohexanoic acid (CID 54015082) is (2S)-2,6-diamino-5,6-dioxohexanoic acid.
What is the SMILES notation for (2S)-2,6-diamino-5,6-dioxohexanoic acid?
The canonical SMILES for (2S)-2,6-diamino-5,6-dioxohexanoic acid is NC(=O)C(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diamino-5,6-dioxohexanoic acid?
The InChIKey is KVBIYVVSEMYGPF-VKHMYHEASA-N. The full InChI is InChI=1S/C6H10N2O4/c7-3(6(11)12)1-2-4(9)5(8)10/h3H,1-2,7H2,(H2,8,10)(H,11,12)/t3-/m0/s1.
What are the key properties of (2S)-2,6-diamino-5,6-dioxohexanoic acid?
(2S)-2,6-diamino-5,6-dioxohexanoic acid has a molecular weight of 174.16 g/mol, XLogP of -1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-5,6-dioxohexanoic acid is sourced from PubChem (CID 54015082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).