2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid

C7H13NO4 — CID 103256228

IUPAC2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCC(O)CO)C(=O)O
InChIInChI=1S/C7H13NO4/c1-5(7(11)12)2-8-3-6(10)4-9/h6,8-10H,1-4H2,(H,11,12)
InChIKeyFVXJENLNHAEKPA-UHFFFAOYSA-N
MW175.18 g/mol
LogP-1.43
Rot. Bonds6

About 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid

2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid (PubChem CID 103256228) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid
PubChem CID103256228
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCC(O)CO)C(=O)O
InChIInChI=1S/C7H13NO4/c1-5(7(11)12)2-8-3-6(10)4-9/h6,8-10H,1-4H2,(H,11,12)
InChIKeyFVXJENLNHAEKPA-UHFFFAOYSA-N
XLogP-1.43
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid
CID 56997696
ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate
CID 103256238
(2R)-3-[[(2S)-2,3-dihydroxypropyl]amino]propane-1,2-diol
CID 93482173
2-(2,3-dihydroxypropylamino)-N,N-dimethylacetamide
CID 60901605
2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid
CID 103245619
2-[[(2S)-2,3-dihydroxypropyl]amino]-N-propan-2-ylacetamide
CID 61142666
2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid
CID 106162293
2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid
CID 106248282
2-(2,3-dihydroxypropylamino)-N-(3-methylbutan-2-yl)acetamide
CID 66171224
4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid
CID 82849273
2-(2,3-dihydroxypropylamino)-N-(2-methylbutan-2-yl)acetamide
CID 66168467
2-amino-3-(2,3-dihydroxypropylamino)propanamide
CID 103256231

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid (CID 103256228) is 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid is C=C(CNCC(O)CO)C(=O)O.
What is the InChIKey of 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid?
The InChIKey is FVXJENLNHAEKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-5(7(11)12)2-8-3-6(10)4-9/h6,8-10H,1-4H2,(H,11,12).
What are the key properties of 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid?
2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid has a molecular weight of 175.18 g/mol, XLogP of -1.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103256228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).