(2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid

C9H17N3O4Se — CID 173197611

IUPAC(2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid
SMILESNC(=O)CC[C@H](N)C(=O)CN[C@@H](C[SeH])C(=O)O
InChIInChI=1S/C9H17N3O4Se/c10-5(1-2-8(11)14)7(13)3-12-6(4-17)9(15)16/h5-6,12,17H,1-4,10H2,(H2,11,14)(H,15,16)/t5-,6-/m0/s1
InChIKeyGYPKAOXBWQHZLT-WDSKDSINSA-N
MW310.21 g/mol
LogP-2.49
Rot. Bonds9

About (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid

(2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid (PubChem CID 173197611) has the molecular formula C9H17N3O4Se and a molecular weight of 310.21 g/mol. Its IUPAC name is (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid
PubChem CID173197611
Molecular FormulaC9H17N3O4Se
Molecular Weight310.21 g/mol
Exact Mass311.04
IUPAC Name(2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid
SMILESNC(=O)CC[C@H](N)C(=O)CN[C@@H](C[SeH])C(=O)O
InChIInChI=1S/C9H17N3O4Se/c10-5(1-2-8(11)14)7(13)3-12-6(4-17)9(15)16/h5-6,12,17H,1-4,10H2,(H2,11,14)(H,15,16)/t5-,6-/m0/s1
InChIKeyGYPKAOXBWQHZLT-WDSKDSINSA-N
XLogP-2.49
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 5-2.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid
CID 121295230
(2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid
CID 173198421
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
(2S)-2,5-diamino-5-oxopentanoic acid;propanedioic acid
CID 159876263
(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 14767397
(2S)-2,5-diamino-5-oxopentanoic acid;sulfanol
CID 174328641

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid?
The IUPAC name of (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid (CID 173197611) is (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid is NC(=O)CC[C@H](N)C(=O)CN[C@@H](C[SeH])C(=O)O.
What is the InChIKey of (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid?
The InChIKey is GYPKAOXBWQHZLT-WDSKDSINSA-N. The full InChI is InChI=1S/C9H17N3O4Se/c10-5(1-2-8(11)14)7(13)3-12-6(4-17)9(15)16/h5-6,12,17H,1-4,10H2,(H2,11,14)(H,15,16)/t5-,6-/m0/s1.
What are the key properties of (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid?
(2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid has a molecular weight of 310.21 g/mol, XLogP of -2.49, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid is sourced from PubChem (CID 173197611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).