2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid

C8H13NO3 — CID 146439090

IUPAC2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid
SMILESC#CC(CO)(NC(C)C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-4-8(5-10,7(11)12)9-6(2)3/h1,6,9-10H,5H2,2-3H3,(H,11,12)
InChIKeyHMJIYOFTWCIIIW-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.57
Rot. Bonds4

About 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid

2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid (PubChem CID 146439090) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid
PubChem CID146439090
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid
SMILESC#CC(CO)(NC(C)C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-4-8(5-10,7(11)12)9-6(2)3/h1,6,9-10H,5H2,2-3H3,(H,11,12)
InChIKeyHMJIYOFTWCIIIW-UHFFFAOYSA-N
XLogP-0.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid?
The IUPAC name of 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid (CID 146439090) is 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid?
The canonical SMILES for 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid is C#CC(CO)(NC(C)C)C(=O)O.
What is the InChIKey of 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid?
The InChIKey is HMJIYOFTWCIIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-8(5-10,7(11)12)9-6(2)3/h1,6,9-10H,5H2,2-3H3,(H,11,12).
What are the key properties of 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid?
2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid has a molecular weight of 171.20 g/mol, XLogP of -0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(propan-2-ylamino)but-3-ynoic acid is sourced from PubChem (CID 146439090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).