2-acetamido-2-hydroxypropanedioic acid

C5H7NO6 — CID 45122281

IUPAC2-acetamido-2-hydroxypropanedioic acid
SMILESCC(=O)NC(O)(C(=O)O)C(=O)O
InChIInChI=1S/C5H7NO6/c1-2(7)6-5(12,3(8)9)4(10)11/h12H,1H3,(H,6,7)(H,8,9)(H,10,11)
InChIKeyPOEZZPOECALSGL-UHFFFAOYSA-N
MW177.11 g/mol
LogP-2.02
Rot. Bonds3

About 2-acetamido-2-hydroxypropanedioic acid

2-acetamido-2-hydroxypropanedioic acid (PubChem CID 45122281) has the molecular formula C5H7NO6 and a molecular weight of 177.11 g/mol. Its IUPAC name is 2-acetamido-2-hydroxypropanedioic acid.

Molecular Properties

Compound Name2-acetamido-2-hydroxypropanedioic acid
PubChem CID45122281
Molecular FormulaC5H7NO6
Molecular Weight177.11 g/mol
Exact Mass177.03
IUPAC Name2-acetamido-2-hydroxypropanedioic acid
SMILESCC(=O)NC(O)(C(=O)O)C(=O)O
InChIInChI=1S/C5H7NO6/c1-2(7)6-5(12,3(8)9)4(10)11/h12H,1H3,(H,6,7)(H,8,9)(H,10,11)
InChIKeyPOEZZPOECALSGL-UHFFFAOYSA-N
XLogP-2.02
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-2-(hydroxymethyl)propanedioic acid
CID 44720603
(2S)-2-acetamido-2-methylbutanoic acid
CID 71355971
(2R)-2-acetamido-2-phenylpropanoic acid
CID 91535796
2,2-diacetamidopentanedioic acid
CID 53422761
2-bromo-2-hydroxypropanoic acid
CID 88707429
(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid
CID 89051494
2-acetamido-3-methyl-2-phenylbutanoic acid
CID 63701624
(2R)-2-acetamido-2,4-dimethylpentanoic acid
CID 22858890
2-acetamido-2-(3,4-dimethylphenyl)propanoic acid
CID 63705027
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
(2S)-2-acetamido-3-acetyloxy-2-methylpropanoic acid
CID 102238422
2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid
CID 68898598

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-hydroxypropanedioic acid?
The IUPAC name of 2-acetamido-2-hydroxypropanedioic acid (CID 45122281) is 2-acetamido-2-hydroxypropanedioic acid.
What is the SMILES notation for 2-acetamido-2-hydroxypropanedioic acid?
The canonical SMILES for 2-acetamido-2-hydroxypropanedioic acid is CC(=O)NC(O)(C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-2-hydroxypropanedioic acid?
The InChIKey is POEZZPOECALSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO6/c1-2(7)6-5(12,3(8)9)4(10)11/h12H,1H3,(H,6,7)(H,8,9)(H,10,11).
What are the key properties of 2-acetamido-2-hydroxypropanedioic acid?
2-acetamido-2-hydroxypropanedioic acid has a molecular weight of 177.11 g/mol, XLogP of -2.02, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-hydroxypropanedioic acid is sourced from PubChem (CID 45122281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).