(2R)-2-(but-3-enoylamino)-2-phenylacetic acid

C12H13NO3 — CID 62679483

IUPAC(2R)-2-(but-3-enoylamino)-2-phenylacetic acid
SMILESC=CCC(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-2-6-10(14)13-11(12(15)16)9-7-4-3-5-8-9/h2-5,7-8,11H,1,6H2,(H,13,14)(H,15,16)/t11-/m1/s1
InChIKeyYWWYUDPONUWMOS-LLVKDONJSA-N
MW219.24 g/mol
LogP1.50
Rot. Bonds5

About (2R)-2-(but-3-enoylamino)-2-phenylacetic acid

(2R)-2-(but-3-enoylamino)-2-phenylacetic acid (PubChem CID 62679483) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2R)-2-(but-3-enoylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-(but-3-enoylamino)-2-phenylacetic acid
PubChem CID62679483
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(2R)-2-(but-3-enoylamino)-2-phenylacetic acid
SMILESC=CCC(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-2-6-10(14)13-11(12(15)16)9-7-4-3-5-8-9/h2-5,7-8,11H,1,6H2,(H,13,14)(H,15,16)/t11-/m1/s1
InChIKeyYWWYUDPONUWMOS-LLVKDONJSA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate
CID 115539441
2-phenyl-2-(4-prop-2-enoxybutanoylamino)acetic acid
CID 119197383
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetic acid
CID 3049856
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
(2S)-2-[(2-aminoacetyl)amino]-2-phenylacetic acid;hydrobromide
CID 70535754
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
(2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid
CID 113465864
(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid
CID 62678160
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
(2R)-2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-phenylacetic acid
CID 119367976
2-[(2-methoxyacetyl)amino]-2-phenylacetic acid
CID 16776085

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(but-3-enoylamino)-2-phenylacetic acid?
The IUPAC name of (2R)-2-(but-3-enoylamino)-2-phenylacetic acid (CID 62679483) is (2R)-2-(but-3-enoylamino)-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-(but-3-enoylamino)-2-phenylacetic acid?
The canonical SMILES for (2R)-2-(but-3-enoylamino)-2-phenylacetic acid is C=CCC(=O)N[C@@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-(but-3-enoylamino)-2-phenylacetic acid?
The InChIKey is YWWYUDPONUWMOS-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-6-10(14)13-11(12(15)16)9-7-4-3-5-8-9/h2-5,7-8,11H,1,6H2,(H,13,14)(H,15,16)/t11-/m1/s1.
What are the key properties of (2R)-2-(but-3-enoylamino)-2-phenylacetic acid?
(2R)-2-(but-3-enoylamino)-2-phenylacetic acid has a molecular weight of 219.24 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(but-3-enoylamino)-2-phenylacetic acid is sourced from PubChem (CID 62679483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).