2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide

C6H12N2O6 — CID 5088002

IUPAC2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide
SMILESO=C(NCO)C(O)C(O)C(=O)NCO
InChIInChI=1S/C6H12N2O6/c9-1-7-5(13)3(11)4(12)6(14)8-2-10/h3-4,9-12H,1-2H2,(H,7,13)(H,8,14)
InChIKeyONTXEYIFYORDNL-UHFFFAOYSA-N
MW208.17 g/mol
LogP-4.16
Rot. Bonds5

About 2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide

2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide (PubChem CID 5088002) has the molecular formula C6H12N2O6 and a molecular weight of 208.17 g/mol. Its IUPAC name is 2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide.

Molecular Properties

Compound Name2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide
PubChem CID5088002
Molecular FormulaC6H12N2O6
Molecular Weight208.17 g/mol
Exact Mass208.07
IUPAC Name2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide
SMILESO=C(NCO)C(O)C(O)C(=O)NCO
InChIInChI=1S/C6H12N2O6/c9-1-7-5(13)3(11)4(12)6(14)8-2-10/h3-4,9-12H,1-2H2,(H,7,13)(H,8,14)
InChIKeyONTXEYIFYORDNL-UHFFFAOYSA-N
XLogP-4.16
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500208.17
LogP ≤ 5-4.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-N-(hydroxymethyl)acetamide
CID 12832764
2,3-dihydroxy-N,N'-dipropylbutanediamide
CID 13226339
3-[2-[bis[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]ethyl-[2-hydroxy-3-(hydroxymethylamino)-3-oxopropyl]amino]-2-hydroxy-N-(hydroxymethyl)propanamide
CID 165341281
2-(dimethylamino)-N-(hydroxymethyl)propanamide
CID 13328120
2-hydroxy-N-(2-hydroxyethyl)-3-methylbutanamide
CID 130024184
2-[[4-[(2-azido-2-oxoethyl)amino]-2,3-dihydroxy-4-oxobutanoyl]amino]acetyl azide
CID 18795336
2,3,4-trihydroxy-N-(trimethylsilylmethyl)butanamide
CID 72527433
(2R,3R)-N,N'-dihexyl-2,3-dihydroxybutanediamide
CID 11392932
(2R,3R)-N,N'-bis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3-dihydroxybutanediamide
CID 54556382
1,3-bis(hydroxymethyl)urea;hydrate
CID 139703272
(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
(2R,3R,4R)-N-ethyl-2,3,4,5-tetrahydroxypentanamide
CID 91224788

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide?
The IUPAC name of 2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide (CID 5088002) is 2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide.
What is the SMILES notation for 2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide?
The canonical SMILES for 2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide is O=C(NCO)C(O)C(O)C(=O)NCO.
What is the InChIKey of 2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide?
The InChIKey is ONTXEYIFYORDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O6/c9-1-7-5(13)3(11)4(12)6(14)8-2-10/h3-4,9-12H,1-2H2,(H,7,13)(H,8,14).
What are the key properties of 2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide?
2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide has a molecular weight of 208.17 g/mol, XLogP of -4.16, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide is sourced from PubChem (CID 5088002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).