2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid

C12H13NO4 — CID 14854186

IUPAC2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
SMILESC=CCOC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H13NO4/c1-2-8-17-12(16)13-10(11(14)15)9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,16)(H,14,15)
InChIKeyVKLQWRQOSFXTSM-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.72
Rot. Bonds5

About 2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid

2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid (PubChem CID 14854186) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
PubChem CID14854186
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
SMILESC=CCOC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H13NO4/c1-2-8-17-12(16)13-10(11(14)15)9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,16)(H,14,15)
InChIKeyVKLQWRQOSFXTSM-UHFFFAOYSA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid
CID 15505909
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
(2R)-2-(but-3-enoylamino)-2-phenylacetic acid
CID 62679483
(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid
CID 12968369
(2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride
CID 121000168
(2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid
CID 113465864
2-phenyl-2-(4-prop-2-enoxybutanoylamino)acetic acid
CID 119197383
(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid
CID 104897066
prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate
CID 24867814
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid
CID 167726699
methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
CID 89384806
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid?
The IUPAC name of 2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid (CID 14854186) is 2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid?
The canonical SMILES for 2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid is C=CCOC(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid?
The InChIKey is VKLQWRQOSFXTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-8-17-12(16)13-10(11(14)15)9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,16)(H,14,15).
What are the key properties of 2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid?
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid has a molecular weight of 235.24 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid is sourced from PubChem (CID 14854186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).