bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate

C12H20N2O8 — CID 91277760

IUPACbis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate
SMILESN[C@@H](CCO)C(=O)OC(=O)CCC(=O)OC(=O)[C@@H](N)CCO
InChIInChI=1S/C12H20N2O8/c13-7(3-5-15)11(19)21-9(17)1-2-10(18)22-12(20)8(14)4-6-16/h7-8,15-16H,1-6,13-14H2/t7-,8-/m0/s1
InChIKeyLCZNXGRGDNUNRS-YUMQZZPRSA-N
MW320.30 g/mol
LogP-2.67
Rot. Bonds9

About bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate

bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate (PubChem CID 91277760) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate.

Molecular Properties

Compound Namebis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate
PubChem CID91277760
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Namebis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate
SMILESN[C@@H](CCO)C(=O)OC(=O)CCC(=O)OC(=O)[C@@H](N)CCO
InChIInChI=1S/C12H20N2O8/c13-7(3-5-15)11(19)21-9(17)1-2-10(18)22-12(20)8(14)4-6-16/h7-8,15-16H,1-6,13-14H2/t7-,8-/m0/s1
InChIKeyLCZNXGRGDNUNRS-YUMQZZPRSA-N
XLogP-2.67
TPSA179.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-2.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-aminobutanoyl (2R)-2,5-diaminopentanoate
CID 174727380
disodium;(2S)-2-amino-5-[(4S)-4-amino-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-5-oxopentanoyl]oxy-5-oxopentanoic acid;hydride
CID 173377229
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate
CID 174847898
diacetyl (2S)-2-aminopentanedioate
CID 57203274
[(2R)-2,5-diaminopentanoyl] hexanoate
CID 57208303
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
bis(2-aminopropanoyl) butanedioate
CID 90109701
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol
CID 174825691
4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 89414415

Frequently Asked Questions

What is the IUPAC name of bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate?
The IUPAC name of bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate (CID 91277760) is bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate.
What is the SMILES notation for bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate?
The canonical SMILES for bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate is N[C@@H](CCO)C(=O)OC(=O)CCC(=O)OC(=O)[C@@H](N)CCO.
What is the InChIKey of bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate?
The InChIKey is LCZNXGRGDNUNRS-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H20N2O8/c13-7(3-5-15)11(19)21-9(17)1-2-10(18)22-12(20)8(14)4-6-16/h7-8,15-16H,1-6,13-14H2/t7-,8-/m0/s1.
What are the key properties of bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate?
bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate has a molecular weight of 320.30 g/mol, XLogP of -2.67, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate is sourced from PubChem (CID 91277760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).