2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid

C8H13NO5 — CID 174428685

IUPAC2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(=O)C(CO)C(N)C(=O)O
InChIInChI=1S/C8H13NO5/c1-2-3-14-8(13)5(4-10)6(9)7(11)12/h2,5-6,10H,1,3-4,9H2,(H,11,12)
InChIKeyRYHMNFCHUNQDEX-UHFFFAOYSA-N
MW203.19 g/mol
LogP-1.26
Rot. Bonds6

About 2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid

2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid (PubChem CID 174428685) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is 2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid.

Molecular Properties

Compound Name2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid
PubChem CID174428685
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(=O)C(CO)C(N)C(=O)O
InChIInChI=1S/C8H13NO5/c1-2-3-14-8(13)5(4-10)6(9)7(11)12/h2,5-6,10H,1,3-4,9H2,(H,11,12)
InChIKeyRYHMNFCHUNQDEX-UHFFFAOYSA-N
XLogP-1.26
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(hydroxymethyl)butanedioic acid
CID 45122523
prop-2-enyl 2-aminopropanoate
CID 91515395
2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 174396702
(3R)-3-amino-4-oxo-4-prop-2-enoxybutanoic acid
CID 142645674
(2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol
CID 159804103
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride
CID 71340217
2-nitro-3-oxo-3-prop-2-enoxypropanoic acid
CID 88839090
bis(prop-2-enyl) 2-aminobutanedioate
CID 3883747
2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid
CID 174837423
(2S)-2-amino-3-hydroxy(1,2,3-13C3)propanoic acid
CID 71309922
prop-2-enyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 86346309

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid?
The IUPAC name of 2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid (CID 174428685) is 2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid.
What is the SMILES notation for 2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid?
The canonical SMILES for 2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid is C=CCOC(=O)C(CO)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid?
The InChIKey is RYHMNFCHUNQDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-2-3-14-8(13)5(4-10)6(9)7(11)12/h2,5-6,10H,1,3-4,9H2,(H,11,12).
What are the key properties of 2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid?
2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid has a molecular weight of 203.19 g/mol, XLogP of -1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid is sourced from PubChem (CID 174428685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).