(2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid

C7H11NO4 — CID 176549351

IUPAC(2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid
SMILESC=CC(=O)N(C)[C@@H](CO)C(=O)O
InChIInChI=1S/C7H11NO4/c1-3-6(10)8(2)5(4-9)7(11)12/h3,5,9H,1,4H2,2H3,(H,11,12)/t5-/m0/s1
InChIKeyIBDDRTKBQJOZKP-YFKPBYRVSA-N
MW173.17 g/mol
LogP-0.92
Rot. Bonds4

About (2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid

(2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid (PubChem CID 176549351) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid
PubChem CID176549351
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid
SMILESC=CC(=O)N(C)[C@@H](CO)C(=O)O
InChIInChI=1S/C7H11NO4/c1-3-6(10)8(2)5(4-9)7(11)12/h3,5,9H,1,4H2,2H3,(H,11,12)/t5-/m0/s1
InChIKeyIBDDRTKBQJOZKP-YFKPBYRVSA-N
XLogP-0.92
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
CID 141058910
2-(dimethylamino)-3-hydroxypropanoic acid;hydrochloride
CID 87309303
(2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid
CID 57114411
(4Z)-4-ethenyl-2-[(2-hydroxyacetyl)-methylamino]hepta-4,6-dienoic acid
CID 176961772
(2S)-N-(2-aminoethyl)-2-[methyl(prop-2-enoyl)amino]-4-oxopentanamide
CID 130218949
2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid
CID 23496741
(2S)-2-(dichloroamino)-3-hydroxypropanoic acid
CID 57128286
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylprop-2-enamide
CID 11413337
N-methyl-N-[3-[methyl(prop-2-enoyl)amino]pentyl]prop-2-enamide
CID 158816365
2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen
CID 155589640
2-[acetyl(propyl)amino]-3-hydroxypropanoic acid
CID 104711278
N,N-di(propan-2-yl)prop-2-enamide;ruthenium
CID 90254621

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid (CID 176549351) is (2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid is C=CC(=O)N(C)[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid?
The InChIKey is IBDDRTKBQJOZKP-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-6(10)8(2)5(4-9)7(11)12/h3,5,9H,1,4H2,2H3,(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid?
(2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid has a molecular weight of 173.17 g/mol, XLogP of -0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid is sourced from PubChem (CID 176549351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).