(2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid

C12H13NO3 — CID 22846521

IUPAC(2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid
SMILESC=C(C)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-8(2)11(14)13-10(12(15)16)9-6-4-3-5-7-9/h3-7,10H,1H2,2H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyDIHLSPHCHHFONQ-JTQLQIEISA-N
MW219.24 g/mol
LogP1.50
Rot. Bonds4

About (2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid

(2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid (PubChem CID 22846521) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid
PubChem CID22846521
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid
SMILESC=C(C)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-8(2)11(14)13-10(12(15)16)9-6-4-3-5-7-9/h3-7,10H,1H2,2H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyDIHLSPHCHHFONQ-JTQLQIEISA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic 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

ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
(2R)-2-(dimethylcarbamoylamino)-2-phenylacetic acid
CID 59166508
N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide
CID 101364759
(2S)-2-(2-aminopropanoylamino)-2-phenylacetic acid
CID 103871003
4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498245
2-(2-methylprop-2-enoylamino)-2-phenylethanesulfonic acid
CID 19065609
bis[2-(2-methylprop-2-enoylamino)-1-phenylpropyl] carbonate
CID 175100564
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid
CID 103871039
2-acetamido-2-phenylethanethioic S-acid
CID 54058419
(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid
CID 104897066
(2R)-2-(2-methylpentanoylamino)-2-phenylacetic acid
CID 61144889
(2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid
CID 67821748

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid?
The IUPAC name of (2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid (CID 22846521) is (2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid?
The canonical SMILES for (2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid is C=C(C)C(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid?
The InChIKey is DIHLSPHCHHFONQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(2)11(14)13-10(12(15)16)9-6-4-3-5-7-9/h3-7,10H,1H2,2H3,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid?
(2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid has a molecular weight of 219.24 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid is sourced from PubChem (CID 22846521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).