2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol

C9H19NO9 — CID 174478377

IUPAC2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol
SMILESNC(CC(=O)O)C(=O)O.OCC(O)C(O)C(O)CO
InChIInChI=1S/C5H12O5.C4H7NO4/c6-1-3(8)5(10)4(9)2-7;5-2(4(8)9)1-3(6)7/h3-10H,1-2H2;2H,1,5H2,(H,6,7)(H,8,9)
InChIKeyVCLBWMSKEYVOTA-UHFFFAOYSA-N
MW285.25 g/mol
LogP-4.07
Rot. Bonds7

About 2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol

2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol (PubChem CID 174478377) has the molecular formula C9H19NO9 and a molecular weight of 285.25 g/mol. Its IUPAC name is 2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol
PubChem CID174478377
Molecular FormulaC9H19NO9
Molecular Weight285.25 g/mol
Exact Mass285.11
IUPAC Name2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol
SMILESNC(CC(=O)O)C(=O)O.OCC(O)C(O)C(O)CO
InChIInChI=1S/C5H12O5.C4H7NO4/c6-1-3(8)5(10)4(9)2-7;5-2(4(8)9)1-3(6)7/h3-10H,1-2H2;2H,1,5H2,(H,6,7)(H,8,9)
InChIKeyVCLBWMSKEYVOTA-UHFFFAOYSA-N
XLogP-4.07
TPSA201.77 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.25
LogP ≤ 5-4.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

azanium (2S)-2-aminobutanedioic acid
CID 10130050
(2S)-2-aminobutanedioic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 162130490
2-aminobutanedioic acid;selane
CID 174828111
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
2-aminobutanedioic acid;molybdenum
CID 76550864
CID 131864134
CID 131864134
(3S,6R,7R,8S,9R)-3,6-diamino-7,8,9,10-tetrahydroxy-4,5-dioxodecanoic acid
CID 18346004
2-aminobutanedioic acid;carbamic acid
CID 87364941
calcium;2-aminobutanedioic acid;hydron
CID 173271568

Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol?
The IUPAC name of 2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol (CID 174478377) is 2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol.
What is the SMILES notation for 2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol?
The canonical SMILES for 2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol is NC(CC(=O)O)C(=O)O.OCC(O)C(O)C(O)CO.
What is the InChIKey of 2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol?
The InChIKey is VCLBWMSKEYVOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O5.C4H7NO4/c6-1-3(8)5(10)4(9)2-7;5-2(4(8)9)1-3(6)7/h3-10H,1-2H2;2H,1,5H2,(H,6,7)(H,8,9).
What are the key properties of 2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol?
2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol has a molecular weight of 285.25 g/mol, XLogP of -4.07, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol is sourced from PubChem (CID 174478377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).