4-(1,3-dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid

C8H15NO4 — CID 103237020

IUPAC4-(1,3-dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(CO)CO
InChIInChI=1S/C8H15NO4/c1-6(2-8(12)13)3-9-7(4-10)5-11/h2,7,9-11H,3-5H2,1H3,(H,12,13)
InChIKeySLPSPUKEMILPQJ-UHFFFAOYSA-N
MW189.21 g/mol
LogP-1.04
Rot. Bonds6

About 4-(1,3-dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid

4-(1,3-dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid (PubChem CID 103237020) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-(1,3-dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(1,3-dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid
PubChem CID103237020
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name4-(1,3-dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(CO)CO
InChIInChI=1S/C8H15NO4/c1-6(2-8(12)13)3-9-7(4-10)5-11/h2,7,9-11H,3-5H2,1H3,(H,12,13)
InChIKeySLPSPUKEMILPQJ-UHFFFAOYSA-N
XLogP-1.04
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(1,3-dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid (CID 103237020) is 4-(1,3-dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(1,3-dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(1,3-dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNC(CO)CO.
What is the InChIKey of 4-(1,3-dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid?
The InChIKey is SLPSPUKEMILPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-6(2-8(12)13)3-9-7(4-10)5-11/h2,7,9-11H,3-5H2,1H3,(H,12,13).
What are the key properties of 4-(1,3-dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid?
4-(1,3-dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid has a molecular weight of 189.21 g/mol, XLogP of -1.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxypropan-2-ylamino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103237020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).