2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid

C8H18N2O4 — CID 107866370

IUPAC2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid
SMILESCCC(CO)(CO)NCC(N)C(=O)O
InChIInChI=1S/C8H18N2O4/c1-2-8(4-11,5-12)10-3-6(9)7(13)14/h6,10-12H,2-5,9H2,1H3,(H,13,14)
InChIKeyDUQGRLWEWNYLIN-UHFFFAOYSA-N
MW206.24 g/mol
LogP-1.88
Rot. Bonds7

About 2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid

2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid (PubChem CID 107866370) has the molecular formula C8H18N2O4 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid
PubChem CID107866370
Molecular FormulaC8H18N2O4
Molecular Weight206.24 g/mol
Exact Mass206.13
IUPAC Name2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid
SMILESCCC(CO)(CO)NCC(N)C(=O)O
InChIInChI=1S/C8H18N2O4/c1-2-8(4-11,5-12)10-3-6(9)7(13)14/h6,10-12H,2-5,9H2,1H3,(H,13,14)
InChIKeyDUQGRLWEWNYLIN-UHFFFAOYSA-N
XLogP-1.88
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate
CID 107866398
2-ethyl-2-(2-methylbutylamino)propane-1,3-diol
CID 103897103
ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate
CID 62517964
2-ethyl-2-(2-ethylbutylamino)butan-1-ol
CID 62517481
2-(2,2-difluoroethylamino)-2-ethylbutan-1-ol
CID 62518519
2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103253838
[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid
CID 54273301
2-amino-3-(propanoylamino)propanoic acid
CID 59142099
2-amino-3-hydrazinylpropanoic acid
CID 155021010
2-ethyl-2-[(2-hydroxy-2-phenylethyl)amino]propane-1,3-diol
CID 103602722
(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid
CID 87148112
(2R)-2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-3,3-dimethylbutanamide
CID 103929829

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid?
The IUPAC name of 2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid (CID 107866370) is 2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid?
The canonical SMILES for 2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid is CCC(CO)(CO)NCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid?
The InChIKey is DUQGRLWEWNYLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4/c1-2-8(4-11,5-12)10-3-6(9)7(13)14/h6,10-12H,2-5,9H2,1H3,(H,13,14).
What are the key properties of 2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid?
2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid has a molecular weight of 206.24 g/mol, XLogP of -1.88, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid is sourced from PubChem (CID 107866370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).