2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid

C12H23N3O7 — CID 87844230

IUPAC2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid
SMILESCC(O)C(N)C(=O)N(C(=O)C(N)C(C)O)C(C(=O)O)C(C)O
InChIInChI=1S/C12H23N3O7/c1-4(16)7(13)10(19)15(9(6(3)18)12(21)22)11(20)8(14)5(2)17/h4-9,16-18H,13-14H2,1-3H3,(H,21,22)
InChIKeyNVRAGKPOYGQMDH-UHFFFAOYSA-N
MW321.33 g/mol
LogP-3.41
Rot. Bonds7

About 2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid

2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid (PubChem CID 87844230) has the molecular formula C12H23N3O7 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid
PubChem CID87844230
Molecular FormulaC12H23N3O7
Molecular Weight321.33 g/mol
Exact Mass321.15
IUPAC Name2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid
SMILESCC(O)C(N)C(=O)N(C(=O)C(N)C(C)O)C(C(=O)O)C(C)O
InChIInChI=1S/C12H23N3O7/c1-4(16)7(13)10(19)15(9(6(3)18)12(21)22)11(20)8(14)5(2)17/h4-9,16-18H,13-14H2,1-3H3,(H,21,22)
InChIKeyNVRAGKPOYGQMDH-UHFFFAOYSA-N
XLogP-3.41
TPSA187.41 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.33
LogP ≤ 5-3.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid (CID 87844230) is 2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid is CC(O)C(N)C(=O)N(C(=O)C(N)C(C)O)C(C(=O)O)C(C)O.
What is the InChIKey of 2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid?
The InChIKey is NVRAGKPOYGQMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O7/c1-4(16)7(13)10(19)15(9(6(3)18)12(21)22)11(20)8(14)5(2)17/h4-9,16-18H,13-14H2,1-3H3,(H,21,22).
What are the key properties of 2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid?
2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid has a molecular weight of 321.33 g/mol, XLogP of -3.41, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 87844230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).