3-(2,2-dihydroxyethylamino)prop-2-enoic acid

C5H9NO4 — CID 175378330

IUPAC3-(2,2-dihydroxyethylamino)prop-2-enoic acid
SMILESO=C(O)C=CNCC(O)O
InChIInChI=1S/C5H9NO4/c7-4(8)1-2-6-3-5(9)10/h1-2,5-6,9-10H,3H2,(H,7,8)
InChIKeyZZXCTJGIVHYVEN-UHFFFAOYSA-N
MW147.13 g/mol
LogP-1.51
Rot. Bonds4

About 3-(2,2-dihydroxyethylamino)prop-2-enoic acid

3-(2,2-dihydroxyethylamino)prop-2-enoic acid (PubChem CID 175378330) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is 3-(2,2-dihydroxyethylamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,2-dihydroxyethylamino)prop-2-enoic acid
PubChem CID175378330
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Name3-(2,2-dihydroxyethylamino)prop-2-enoic acid
SMILESO=C(O)C=CNCC(O)O
InChIInChI=1S/C5H9NO4/c7-4(8)1-2-6-3-5(9)10/h1-2,5-6,9-10H,3H2,(H,7,8)
InChIKeyZZXCTJGIVHYVEN-UHFFFAOYSA-N
XLogP-1.51
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-1.51
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

(E)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoic acid
CID 103238117
3-(ethylamino)prop-2-enoic acid
CID 87091440
(E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid
CID 103237552
3-(pentylamino)prop-2-enoic acid
CID 87260635
methyl (E)-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]prop-2-enoate
CID 106178068
(E)-3-(2-carbamoyloxyethylamino)prop-2-enoic acid
CID 103262191
(E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid
CID 106178212
(E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid
CID 106004062
3-(carboxyamino)prop-2-enoic acid
CID 71398127
(E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid
CID 103263421
(E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid
CID 103253236
(E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid
CID 103247770

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dihydroxyethylamino)prop-2-enoic acid?
The IUPAC name of 3-(2,2-dihydroxyethylamino)prop-2-enoic acid (CID 175378330) is 3-(2,2-dihydroxyethylamino)prop-2-enoic acid.
What is the SMILES notation for 3-(2,2-dihydroxyethylamino)prop-2-enoic acid?
The canonical SMILES for 3-(2,2-dihydroxyethylamino)prop-2-enoic acid is O=C(O)C=CNCC(O)O.
What is the InChIKey of 3-(2,2-dihydroxyethylamino)prop-2-enoic acid?
The InChIKey is ZZXCTJGIVHYVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c7-4(8)1-2-6-3-5(9)10/h1-2,5-6,9-10H,3H2,(H,7,8).
What are the key properties of 3-(2,2-dihydroxyethylamino)prop-2-enoic acid?
3-(2,2-dihydroxyethylamino)prop-2-enoic acid has a molecular weight of 147.13 g/mol, XLogP of -1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dihydroxyethylamino)prop-2-enoic acid is sourced from PubChem (CID 175378330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).