2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid

C6H11NO4 — CID 56997696

IUPAC2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCC(O)O)C(=O)O
InChIInChI=1S/C6H11NO4/c1-4(6(10)11)2-7-3-5(8)9/h5,7-9H,1-3H2,(H,10,11)
InChIKeyPHJKBPFCEJUXRR-UHFFFAOYSA-N
MW161.16 g/mol
LogP-1.47
Rot. Bonds5

About 2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid

2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid (PubChem CID 56997696) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid
PubChem CID56997696
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCC(O)O)C(=O)O
InChIInChI=1S/C6H11NO4/c1-4(6(10)11)2-7-3-5(8)9/h5,7-9H,1-3H2,(H,10,11)
InChIKeyPHJKBPFCEJUXRR-UHFFFAOYSA-N
XLogP-1.47
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid
CID 103256228
2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid
CID 103245619
acetic acid;2-(2,2-dihydroxyethylamino)acetic acid
CID 175208763
2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]prop-2-enoic acid
CID 106435902
2-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid
CID 103260235
2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid
CID 103251014
2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid
CID 106248282
disodium;2-(carboxymethylamino)acetate;2-(2,2-dihydroxyethylamino)acetate
CID 158196840
2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid
CID 163461413
2-[[2-(2-methylpropoxy)ethylamino]methyl]prop-2-enoic acid
CID 103267625
2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid
CID 103245953
2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid
CID 106162293

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid (CID 56997696) is 2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid is C=C(CNCC(O)O)C(=O)O.
What is the InChIKey of 2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid?
The InChIKey is PHJKBPFCEJUXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-4(6(10)11)2-7-3-5(8)9/h5,7-9H,1-3H2,(H,10,11).
What are the key properties of 2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid?
2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid has a molecular weight of 161.16 g/mol, XLogP of -1.47, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 56997696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).