(2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid

C15H16N2O2 — CID 174656559

IUPAC(2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccccc1C1=CC=CC=CN1)C(=O)O
InChIInChI=1S/C15H16N2O2/c16-13(15(18)19)10-11-6-3-4-7-12(11)14-8-2-1-5-9-17-14/h1-9,13,17H,10,16H2,(H,18,19)/t13-/m0/s1
InChIKeyRBPRSIJUXRMICF-ZDUSSCGKSA-N
MW256.31 g/mol
LogP1.65
Rot. Bonds4

About (2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid

(2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid (PubChem CID 174656559) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid
PubChem CID174656559
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name(2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccccc1C1=CC=CC=CN1)C(=O)O
InChIInChI=1S/C15H16N2O2/c16-13(15(18)19)10-11-6-3-4-7-12(11)14-8-2-1-5-9-17-14/h1-9,13,17H,10,16H2,(H,18,19)/t13-/m0/s1
InChIKeyRBPRSIJUXRMICF-ZDUSSCGKSA-N
XLogP1.65
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid (CID 174656559) is (2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid is N[C@@H](Cc1ccccc1C1=CC=CC=CN1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid?
The InChIKey is RBPRSIJUXRMICF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2O2/c16-13(15(18)19)10-11-6-3-4-7-12(11)14-8-2-1-5-9-17-14/h1-9,13,17H,10,16H2,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid?
(2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid has a molecular weight of 256.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-(1H-azepin-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 174656559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).