(2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid

C13H25N3O7Se2 — CID 173198421

IUPAC(2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid
SMILESCN[C@@H](C[SeH])C(=O)O.N[C@@H](CCC(=O)CN[C@@H](C[SeH])C(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5Se.C4H9NO2Se/c10-6(8(13)14)2-1-5(12)3-11-7(4-17)9(15)16;1-5-3(2-8)4(6)7/h6-7,11,17H,1-4,10H2,(H,13,14)(H,15,16);3,5,8H,2H2,1H3,(H,6,7)/t6-,7-;3-/m00/s1
InChIKeyWPLUIJDXBFJAQL-WZJXZEDDSA-N
MW493.28 g/mol
LogP-2.91
Rot. Bonds12

About (2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid

(2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid (PubChem CID 173198421) has the molecular formula C13H25N3O7Se2 and a molecular weight of 493.28 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid
PubChem CID173198421
Molecular FormulaC13H25N3O7Se2
Molecular Weight493.28 g/mol
Exact Mass495.00
IUPAC Name(2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid
SMILESCN[C@@H](C[SeH])C(=O)O.N[C@@H](CCC(=O)CN[C@@H](C[SeH])C(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5Se.C4H9NO2Se/c10-6(8(13)14)2-1-5(12)3-11-7(4-17)9(15)16;1-5-3(2-8)4(6)7/h6-7,11,17H,1-4,10H2,(H,13,14)(H,15,16);3,5,8H,2H2,1H3,(H,6,7)/t6-,7-;3-/m00/s1
InChIKeyWPLUIJDXBFJAQL-WZJXZEDDSA-N
XLogP-2.91
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.28
LogP ≤ 5-2.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid
CID 118368268
(2S)-2-amino-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxohexanoic acid
CID 118368269
(2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid
CID 173197611
2-amino-6-(ethylamino)-5-oxohexanoic acid
CID 11435396
(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;(2R)-2-aminopentanedioic acid
CID 160578189
2-[(4-amino-2-oxobutyl)amino]butanoic acid
CID 151724427
(2S)-6-amino-2-(methylamino)-7-oxooctanoic acid
CID 87407162
(2R)-2-(2-aminoethylamino)-3-selanylpropanoic acid
CID 152756500
(2R)-2,7-diamino-5-oxoheptanoic acid
CID 174747193
[(5R)-5-amino-5-carboxy-2-oxopentyl]iminoazanide
CID 163160531
(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384
5-amino-2-(methylamino)hexanoic acid
CID 139342913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid (CID 173198421) is (2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid is CN[C@@H](C[SeH])C(=O)O.N[C@@H](CCC(=O)CN[C@@H](C[SeH])C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid?
The InChIKey is WPLUIJDXBFJAQL-WZJXZEDDSA-N. The full InChI is InChI=1S/C9H16N2O5Se.C4H9NO2Se/c10-6(8(13)14)2-1-5(12)3-11-7(4-17)9(15)16;1-5-3(2-8)4(6)7/h6-7,11,17H,1-4,10H2,(H,13,14)(H,15,16);3,5,8H,2H2,1H3,(H,6,7)/t6-,7-;3-/m00/s1.
What are the key properties of (2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid?
(2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid has a molecular weight of 493.28 g/mol, XLogP of -2.91, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(1R)-1-carboxy-2-selanylethyl]amino]-5-oxohexanoic acid;(2R)-2-(methylamino)-3-selanylpropanoic acid is sourced from PubChem (CID 173198421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).