2-acetamido-2-(hydroxymethyl)propanedioic acid

C6H9NO6 — CID 44720603

IUPAC2-acetamido-2-(hydroxymethyl)propanedioic acid
SMILESCC(=O)NC(CO)(C(=O)O)C(=O)O
InChIInChI=1S/C6H9NO6/c1-3(9)7-6(2-8,4(10)11)5(12)13/h8H,2H2,1H3,(H,7,9)(H,10,11)(H,12,13)
InChIKeyMRZPYLRFCZIOBL-UHFFFAOYSA-N
MW191.14 g/mol
LogP-1.98
Rot. Bonds4

About 2-acetamido-2-(hydroxymethyl)propanedioic acid

2-acetamido-2-(hydroxymethyl)propanedioic acid (PubChem CID 44720603) has the molecular formula C6H9NO6 and a molecular weight of 191.14 g/mol. Its IUPAC name is 2-acetamido-2-(hydroxymethyl)propanedioic acid.

Molecular Properties

Compound Name2-acetamido-2-(hydroxymethyl)propanedioic acid
PubChem CID44720603
Molecular FormulaC6H9NO6
Molecular Weight191.14 g/mol
Exact Mass191.04
IUPAC Name2-acetamido-2-(hydroxymethyl)propanedioic acid
SMILESCC(=O)NC(CO)(C(=O)O)C(=O)O
InChIInChI=1S/C6H9NO6/c1-3(9)7-6(2-8,4(10)11)5(12)13/h8H,2H2,1H3,(H,7,9)(H,10,11)(H,12,13)
InChIKeyMRZPYLRFCZIOBL-UHFFFAOYSA-N
XLogP-1.98
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-1.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid
CID 68898598
2-acetamido-2-hydroxypropanedioic acid
CID 45122281
acetamide;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide
CID 159639150
(2S)-2-acetamido-2-methylbutanoic acid
CID 71355971
2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid
CID 67121053
2-acetamido-2-(furan-3-ylmethyl)propanedioic acid
CID 14797107
2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid
CID 19803400
2,2-diacetamidopentanedioic acid
CID 53422761
N-(1-hydroxy-2-methylpentan-2-yl)acetamide
CID 131204688
2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid
CID 70088085
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
(2R)-2-acetamido-2,4-dimethylpentanoic acid
CID 22858890

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-(hydroxymethyl)propanedioic acid?
The IUPAC name of 2-acetamido-2-(hydroxymethyl)propanedioic acid (CID 44720603) is 2-acetamido-2-(hydroxymethyl)propanedioic acid.
What is the SMILES notation for 2-acetamido-2-(hydroxymethyl)propanedioic acid?
The canonical SMILES for 2-acetamido-2-(hydroxymethyl)propanedioic acid is CC(=O)NC(CO)(C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-2-(hydroxymethyl)propanedioic acid?
The InChIKey is MRZPYLRFCZIOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO6/c1-3(9)7-6(2-8,4(10)11)5(12)13/h8H,2H2,1H3,(H,7,9)(H,10,11)(H,12,13).
What are the key properties of 2-acetamido-2-(hydroxymethyl)propanedioic acid?
2-acetamido-2-(hydroxymethyl)propanedioic acid has a molecular weight of 191.14 g/mol, XLogP of -1.98, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-(hydroxymethyl)propanedioic acid is sourced from PubChem (CID 44720603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).