(2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid

C12H20N2O8 — CID 152913478

IUPAC(2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid
SMILESN[C@H](CCC(=O)C[C@@H](COC[C@@H](N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O8/c13-8(11(18)19)2-1-7(15)3-6(10(16)17)4-22-5-9(14)12(20)21/h6,8-9H,1-5,13-14H2,(H,16,17)(H,18,19)(H,20,21)/t6-,8+,9+/m0/s1
InChIKeyUHQVRBPGTCGTDI-NBEYISGCSA-N
MW320.30 g/mol
LogP-1.73
Rot. Bonds12

About (2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid

(2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid (PubChem CID 152913478) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is (2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid.

Molecular Properties

Compound Name(2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid
PubChem CID152913478
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name(2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid
SMILESN[C@H](CCC(=O)C[C@@H](COC[C@@H](N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O8/c13-8(11(18)19)2-1-7(15)3-6(10(16)17)4-22-5-9(14)12(20)21/h6,8-9H,1-5,13-14H2,(H,16,17)(H,18,19)(H,20,21)/t6-,8+,9+/m0/s1
InChIKeyUHQVRBPGTCGTDI-NBEYISGCSA-N
XLogP-1.73
TPSA190.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-1.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[(2R)-2-amino-2-carboxyethoxy]propanoic acid
CID 118658592
2-aminopentanedioic acid;propane-1,2,3-tricarboxylic acid
CID 88608659
(2R)-2,7-diamino-5-oxoheptanoic acid
CID 174747193
2-amino-3-(2-carboxyethoxy)propanoic acid
CID 138683261
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(2R)-2-amino-3-(carboxymethoxy)propanoic acid
CID 87968783
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
2-amino-3-(2-methylpentoxy)propanoic acid
CID 103282764
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
2,5-diamino-5-oxopentanoic acid
CID 738

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid?
The IUPAC name of (2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid (CID 152913478) is (2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid.
What is the SMILES notation for (2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid?
The canonical SMILES for (2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid is N[C@H](CCC(=O)C[C@@H](COC[C@@H](N)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid?
The InChIKey is UHQVRBPGTCGTDI-NBEYISGCSA-N. The full InChI is InChI=1S/C12H20N2O8/c13-8(11(18)19)2-1-7(15)3-6(10(16)17)4-22-5-9(14)12(20)21/h6,8-9H,1-5,13-14H2,(H,16,17)(H,18,19)(H,20,21)/t6-,8+,9+/m0/s1.
What are the key properties of (2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid?
(2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid has a molecular weight of 320.30 g/mol, XLogP of -1.73, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid is sourced from PubChem (CID 152913478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).