2-(1,3-benzodioxol-5-ylamino)-2-phenylacetic acid

C15H13NO4 — CID 2826471

IUPAC2-(1,3-benzodioxol-5-ylamino)-2-phenylacetic acid
SMILESO=C(O)C(Nc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C15H13NO4/c17-15(18)14(10-4-2-1-3-5-10)16-11-6-7-12-13(8-11)20-9-19-12/h1-8,14,16H,9H2,(H,17,18)
InChIKeyNBHUXSHPWLAAKT-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.65
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylamino)-2-phenylacetic acid

2-(1,3-benzodioxol-5-ylamino)-2-phenylacetic acid (PubChem CID 2826471) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-2-phenylacetic acid
PubChem CID2826471
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-2-phenylacetic acid
SMILESO=C(O)C(Nc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C15H13NO4/c17-15(18)14(10-4-2-1-3-5-10)16-11-6-7-12-13(8-11)20-9-19-12/h1-8,14,16H,9H2,(H,17,18)
InChIKeyNBHUXSHPWLAAKT-UHFFFAOYSA-N
XLogP2.65
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 674577
N-(2H-1,3-benzodioxol-5-yl)benzamide
CID 823562
1(3H)-Isobenzofuranone, 3-(1,3-benzodioxol-5-ylamino)-
CID 652596
2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid
CID 14630801
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)benzamide
CID 7996472
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide
CID 9442147
N-[(4-methylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 784224
phenylmethyl 2-(N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)carbamoyl)pyrrolidinecarbo xylate
CID 2876217
4-[(1,3-Benzodioxol-5-ylmethyl)amino]benzoic acid
CID 763016
3-(1,3-Benzodioxol-5-ylamino)-1-(4-methylphenyl)-2-propen-1-one
CID 2217512
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593966

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-2-phenylacetic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-2-phenylacetic acid (CID 2826471) is 2-(1,3-benzodioxol-5-ylamino)-2-phenylacetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-2-phenylacetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-2-phenylacetic acid is O=C(O)C(Nc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-2-phenylacetic acid?
The InChIKey is NBHUXSHPWLAAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c17-15(18)14(10-4-2-1-3-5-10)16-11-6-7-12-13(8-11)20-9-19-12/h1-8,14,16H,9H2,(H,17,18).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-2-phenylacetic acid?
2-(1,3-benzodioxol-5-ylamino)-2-phenylacetic acid has a molecular weight of 271.27 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-2-phenylacetic acid is sourced from PubChem (CID 2826471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).