[(2S)-2-amino-2-phenylethyl] 2-aminobenzoate

C15H16N2O2 — CID 11747228

IUPAC[(2S)-2-amino-2-phenylethyl] 2-aminobenzoate
SMILESNc1ccccc1C(=O)OC[C@@H](N)c1ccccc1
InChIInChI=1S/C15H16N2O2/c16-13-9-5-4-8-12(13)15(18)19-10-14(17)11-6-2-1-3-7-11/h1-9,14H,10,16-17H2/t14-/m1/s1
InChIKeyFLFLRGFEEICBIL-CQSZACIVSA-N
MW256.31 g/mol
LogP2.13
Rot. Bonds4

About [(2S)-2-amino-2-phenylethyl] 2-aminobenzoate

[(2S)-2-amino-2-phenylethyl] 2-aminobenzoate (PubChem CID 11747228) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is [(2S)-2-amino-2-phenylethyl] 2-aminobenzoate.

Molecular Properties

Compound Name[(2S)-2-amino-2-phenylethyl] 2-aminobenzoate
PubChem CID11747228
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name[(2S)-2-amino-2-phenylethyl] 2-aminobenzoate
SMILESNc1ccccc1C(=O)OC[C@@H](N)c1ccccc1
InChIInChI=1S/C15H16N2O2/c16-13-9-5-4-8-12(13)15(18)19-10-14(17)11-6-2-1-3-7-11/h1-9,14H,10,16-17H2/t14-/m1/s1
InChIKeyFLFLRGFEEICBIL-CQSZACIVSA-N
XLogP2.13
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoroethyl 2-aminobenzoate
CID 61321077
[(2S)-2-amino-3-methylbutyl] 2-aminobenzoate
CID 10977037
methylsulfanylmethyl 2-aminobenzoate
CID 67665029
1,3-dihydroxypropan-2-yl 2-aminobenzoate
CID 67638206
[(2R)-2-amino-2-phenylethyl] N-propan-2-ylcarbamate
CID 58681193
(5-bromothiophen-2-yl)methyl 2-aminobenzoate
CID 61322219
3-hydroxypentyl 2-aminobenzoate
CID 141469821
(1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl) 2-aminobenzoate
CID 162641574
3-methoxypropyl 2-aminobenzoate
CID 61278385
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
(2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid
CID 165348804
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-phenylethyl] 2-aminobenzoate?
The IUPAC name of [(2S)-2-amino-2-phenylethyl] 2-aminobenzoate (CID 11747228) is [(2S)-2-amino-2-phenylethyl] 2-aminobenzoate.
What is the SMILES notation for [(2S)-2-amino-2-phenylethyl] 2-aminobenzoate?
The canonical SMILES for [(2S)-2-amino-2-phenylethyl] 2-aminobenzoate is Nc1ccccc1C(=O)OC[C@@H](N)c1ccccc1.
What is the InChIKey of [(2S)-2-amino-2-phenylethyl] 2-aminobenzoate?
The InChIKey is FLFLRGFEEICBIL-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16N2O2/c16-13-9-5-4-8-12(13)15(18)19-10-14(17)11-6-2-1-3-7-11/h1-9,14H,10,16-17H2/t14-/m1/s1.
What are the key properties of [(2S)-2-amino-2-phenylethyl] 2-aminobenzoate?
[(2S)-2-amino-2-phenylethyl] 2-aminobenzoate has a molecular weight of 256.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-phenylethyl] 2-aminobenzoate is sourced from PubChem (CID 11747228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).